NP-MRD: Showing NP-Card for Geomycin A (NP0007949)

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Record Information

Version

2.0

Created at

2020-12-09 05:34:10 UTC

Updated at

2021-07-15 16:59:00 UTC

NP-MRD ID

NP0007949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Geomycin A

Provided By

NPAtlas

Description

Methyl 2-hydroxy-6-(4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Geomycin A is found in Geomyces. Based on a literature review very few articles have been published on methyl 2-hydroxy-6-(4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 82 85  0  0  0  0            999 V2000
    3.6997    3.9925    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.1936    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.9767    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.5871    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0865    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.4300    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.6509   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    1.0552   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5905   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.2417    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0497   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.9638   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.4322   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.4255   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.9170   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.3792   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0055   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.5533   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3679   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -0.9070    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -2.1034   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -2.6623   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -3.8661   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.7031    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.1472    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -2.7709    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.9685    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.3484    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.9107    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.4715    1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.4544    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    2.6537    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.5780   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.9637   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -2.1993   -0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -3.0461   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.1517    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.5616    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -0.9984    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.2135    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -2.7649    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -4.0469    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822   -2.1983    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154   -0.9957    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -0.4897   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4116    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.7991   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    1.3044   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.4692   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.6286   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    3.3530    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.5804    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    4.6415    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.4065    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.1024   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    3.1478   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.4207   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    1.7513   -4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2705   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.6471   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2248   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -3.7014   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -4.6920   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -3.6336   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6465   -2.5534    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -0.5184    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.5253    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    3.1516    3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    3.3559    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.2121   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.5892   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -3.3999   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -3.9743   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -2.6738    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -4.0871    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -3.9918    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -4.8665    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -2.6477    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2704   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.0594   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.4172   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    3.3901   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37  5  1  0  0  0  0
 46 39  1  0  0  0  0
 18 11  1  0  0  0  0
 28 20  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  6 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 78  1  0  0  0  0
 45 79  1  0  0  0  0
 50 80  1  0  0  0  0
 50 81  1  0  0  0  0
 50 82  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.6997    3.9925    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.1936    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.9767    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.5871    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0865    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.4300    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.6509   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    1.0552   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5905   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.2417    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0497   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.9638   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.4322   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.4255   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.9170   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.3792   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0055   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.5533   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3679   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -0.9070    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -2.1034   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -2.6623   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -3.8661   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.7031    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.1472    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -2.7709    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.9685    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.3484    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.9107    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.4715    1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.4544    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    2.6537    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.5780   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.9637   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -2.1993   -0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -3.0461   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.1517    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.5616    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -0.9984    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.2135    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -2.7649    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -4.0469    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822   -2.1983    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154   -0.9957    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -0.4897   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4116    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.7991   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    1.3044   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.4692   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.6286   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    3.3530    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.5804    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    4.6415    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.4065    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.1024   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    3.1478   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.4207   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    1.7513   -4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2705   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.6471   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2248   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -3.7014   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -4.6920   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -3.6336   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6465   -2.5534    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -0.5184    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.5253    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    3.1516    3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    3.3559    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.2121   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.5892   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -3.3999   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -3.9743   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -2.6738    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -4.0871    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -3.9918    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -4.8665    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -2.6477    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2704   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.0594   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.4172   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    3.3901   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  7 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 37  5  1  0
 46 39  1  0
 18 11  1  0
 28 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  0
 45 79  1  0
 50 80  1  0
 50 81  1  0
 50 82  1  0
M  END


  Mrv1652307012119533D          

 82 85  0  0  0  0            999 V2000
    3.6997    3.9925    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.1936    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.9767    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.5871    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0865    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.4300    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.6509   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    1.0552   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5905   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.2417    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0497   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.9638   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.4322   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.4255   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.9170   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.3792   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0055   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.5533   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3679   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -0.9070    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -2.1034   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -2.6623   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -3.8661   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.7031    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.1472    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -2.7709    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.9685    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.3484    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.9107    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.4715    1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.4544    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    2.6537    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.5780   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.9637   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -2.1993   -0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -3.0461   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.1517    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.5616    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -0.9984    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.2135    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -2.7649    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -4.0469    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822   -2.1983    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154   -0.9957    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -0.4897   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4116    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.7991   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    1.3044   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.4692   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.6286   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    3.3530    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.5804    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    4.6415    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.4065    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.1024   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    3.1478   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.4207   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    1.7513   -4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2705   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.6471   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2248   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -3.7014   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -4.6920   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -3.6336   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6465   -2.5534    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -0.5184    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.5253    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    3.1516    3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    3.3559    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.2121   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.5892   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -3.3999   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -3.9743   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -2.6738    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -4.0871    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -3.9918    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -4.8665    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -2.6477    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2704   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.0594   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.4172   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    3.3901   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37  5  1  0  0  0  0
 46 39  1  0  0  0  0
 18 11  1  0  0  0  0
 28 20  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  6 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 78  1  0  0  0  0
 45 79  1  0  0  0  0
 50 80  1  0  0  0  0
 50 81  1  0  0  0  0
 50 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(OC2=C([H])C(=C([H])C(O[H])=C2C(=O)OC2=C([H])C(OC([H])([H])[H])=C(OC3=C([H])C(=C([H])C(O[H])=C3C(=O)OC([H])([H])[H])C([H])([H])[H])C(=C2[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O15/c1-16-8-22(37)28(34(41)47-7)24(10-16)49-31-21(33(40)46-6)14-19(15-27(31)44-4)48-35(42)29-23(38)9-17(2)11-25(29)50-30-20(32(39)45-5)12-18(36)13-26(30)43-3/h8-15,36-38H,1-7H3

> <INCHI_KEY>
IVXIKZPNFFNFSO-UHFFFAOYSA-N

> <FORMULA>
C35H32O15

> <MOLECULAR_WEIGHT>
692.626

> <EXACT_MASS>
692.17412033

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.35953019537823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-3-methoxybenzoate

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
7.746490768999999

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.457550328167034

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97683260242306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.480459785634674

> <JCHEM_POLAR_SURFACE_AREA>
202.80999999999995

> <JCHEM_REFRACTIVITY>
175.3699

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.6997    3.9925    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.1936    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.9767    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.5871    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0865    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.4300    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.6509   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    1.0552   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5905   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.2417    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0497   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.9638   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.4322   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.4255   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.9170   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.3792   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0055   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.5533   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3679   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -0.9070    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -2.1034   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -2.6623   -1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -3.8661   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.7031    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.1472    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -2.7709    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.9685    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.3484    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.9107    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.4715    1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.4544    2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    2.6537    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.5780   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.9637   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -2.1993   -0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -3.0461   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -0.1517    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.5616    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -0.9984    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.2135    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294   -2.7649    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -4.0469    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822   -2.1983    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154   -0.9957    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -0.4897   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4116    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.7991   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    1.3044   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.4692   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.6286   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    3.3530    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.5804    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    4.6415    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.4065    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.1024   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    3.1478   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344    3.4207   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    1.7513   -4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.2705   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    0.6471   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2248   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -3.7014   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -4.6920   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -3.6336   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6465   -2.5534    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295   -0.5184    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.5253    4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    3.1516    3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    3.3559    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.2121   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.5892   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -3.3999   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -3.9743   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -2.6738    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -4.0871    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -3.9918    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -4.8665    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -2.6477    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2704   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.0594   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.4172   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    3.3901   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  7 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 37  5  1  0
 46 39  1  0
 18 11  1  0
 28 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
 13 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  0
 45 79  1  0
 50 80  1  0
 50 81  1  0
 50 82  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       3.700   3.993   3.125  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.005   3.194   2.160  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.525   1.977   1.821  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.586   1.587   2.354  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.873   1.087   0.834  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.693   1.430   0.229  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.012   0.651  -0.677  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.055  -1.258  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.429   0.591  -0.855  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.459  -0.242   0.086  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.668   1.050  -1.505  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.595   1.964  -2.532  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.351   2.432  -2.907  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.712   2.426  -3.196  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.927   1.917  -2.773  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.169   2.379  -3.448  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.023   1.006  -1.751  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.889   0.553  -1.095  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.941  -0.368  -0.060  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.154  -0.907   0.334  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.560  -2.103  -0.271  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.717  -2.662  -1.221  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.111  -3.866  -1.839  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.757  -2.703   0.069  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.598  -2.147   1.016  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.800  -2.771   1.342  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.181  -0.969   1.601  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.983  -0.348   1.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.583   0.911   1.925  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.515   1.472   1.638  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.440   1.454   2.875  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.168   2.654   3.563  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.568  -0.578  -1.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.743  -0.964  -0.423  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.274  -2.199  -0.766  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.643  -3.046  -1.675  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.440  -0.152   0.511  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.559  -0.562   1.028  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.788  -0.998   0.975  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.989  -2.213   1.703  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.229  -2.765   1.724  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.454  -4.047   2.493  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.282  -2.198   1.075  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.115  -0.996   0.344  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.210  -0.490  -0.277  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.867  -0.412   0.303  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.657   0.799  -0.483  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.626   1.304  -1.120  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.466   1.469  -0.610  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.232   2.629  -1.359  0.00  0.00           C+0
HETATM   51  H   UNK     0       4.289   3.353   3.824  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.006   4.580   3.756  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.431   4.641   2.595  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.282   2.406   0.508  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.194   3.102  -3.647  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.620   3.148  -4.003  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.034   3.421  -3.820  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.329   1.751  -4.346  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.004   2.271  -2.740  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.999   0.647  -1.467  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.358  -4.225  -2.575  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.066  -3.701  -2.410  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.285  -4.692  -1.107  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.085  -3.634  -0.393  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.646  -2.553   0.840  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.830  -0.518   2.346  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.393   2.525   4.368  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.077   3.152   3.925  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.698   3.356   2.833  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.049  -1.212  -1.711  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.458  -2.589  -2.669  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.636  -3.400  -1.311  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.274  -3.974  -1.793  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.160  -2.674   2.223  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.514  -4.087   2.757  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.790  -3.992   3.389  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.119  -4.867   1.841  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.265  -2.648   1.100  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.395   0.270  -0.812  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.233   3.059  -1.054  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.093   2.417  -2.458  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.006   3.390  -1.290  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   55                                                       
CONECT   14   12   15   56                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   57   58   59                                             
CONECT   17   15   18   60                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   61   62   63                                             
CONECT   24   21   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   65                                                       
CONECT   27   25   28   66                                                  
CONECT   28   27   29   20                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   67   68   69                                             
CONECT   33    7   34   70                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   71   72   73                                             
CONECT   37   34   38    5                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   74                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   75   76   77                                             
CONECT   43   41   44   78                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   79                                                       
CONECT   46   44   47   39                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   80   81   82                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    6                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   40                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   45                                                            
CONECT   80   50                                                            
CONECT   81   50                                                            
CONECT   82   50                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    3.6997    3.9925    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    3.1936    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.9767    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4586   -0.2417    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    1.0497   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.9638   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.4322   -2.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.4255   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.9170   -2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    2.3792   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.0055   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-hydroxy-6-(4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoic acid	Generator

Chemical Formula

C₃₅H₃₂O₁₅

Average Mass

692.6260 Da

Monoisotopic Mass

692.17412 Da

IUPAC Name

methyl 2-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-3-methoxybenzoate

Traditional Name

methyl 2-[3-hydroxy-2-(methoxycarbonyl)-5-methylphenoxy]-5-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(O)=CC(OC)=C1OC1=CC(C)=CC(O)=C1C(=O)OC1=CC(OC)=C(OC2=CC(C)=CC(O)=C2C(=O)OC)C(=C1)C(=O)OC

InChI Identifier

InChI=1S/C35H32O15/c1-16-8-22(37)28(34(41)47-7)24(10-16)49-31-21(33(40)46-6)14-19(15-27(31)44-4)48-35(42)29-23(38)9-17(2)11-25(29)50-30-20(32(39)45-5)12-18(36)13-26(30)43-3/h8-15,36-38H,1-7H3

InChI Key

IVXIKZPNFFNFSO-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
Geomyces	NPAtlas	18720971

Species Where Detected

Species Name	Source	Reference
Geomyces sp.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Diphenylether
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
M-cresol
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.6	ALOGPS
logP	7.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	202.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	175.37 m³·mol⁻¹	ChemAxon
Polarizability	70.36 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

NPA010619

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039261

Chemspider ID

24710278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25111484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Geomycin A (NP0007949)

MOL for NP0007949 (Geomycin A)

3D MOL for NP0007949 (Geomycin A)

3D SDF for NP0007949 (Geomycin A)

3D-SDF for NP0007949 (Geomycin A)

PDB for NP0007949 (Geomycin A)

3D PDB for NP0007949 (Geomycin A)

SMILES for NP0007949 (Geomycin A)

INCHI for NP0007949 (Geomycin A)

Structure for NP0007949 (Geomycin A)

3D Structure for NP0007949 (Geomycin A)