NP-MRD: Showing NP-Card for Diazaphilonic acid (NP0001717)

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Record Information

Version

1.0

Created at

2020-09-29 17:15:44 UTC

Updated at

2021-07-15 16:45:08 UTC

NP-MRD ID

NP0001717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diazaphilonic acid

Provided By

NPAtlas

Description

Diazaphilonic acid is found in Talaromyces flavus, Talaromyces flavus PF1195, Tessaracoccus flavus and Unknown-fungus sp.. It was first documented in 1999 (PMID: 10395277). Based on a literature review very few articles have been published on 8-(2,4-dihydroxy-6-methylbenzoyloxy)-1-[7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H,7H,8H,9H-cyclohexa[c]chromene-2,3-dicarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

 92 98  0  0  0  0            999 V2000
    7.1033   -0.2034    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    0.6855    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.8808    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115    1.6983    2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    1.9038    3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    2.3154    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    2.1333    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    2.8036   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149    1.3118    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.1004   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    1.6400   -1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2626   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.0320   -0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6035   -0.5455   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.2207   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    2.3988   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.0991   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.0107   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1236   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -1.2432   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -1.4274   -1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0543   -1.8189   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -3.0586   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -4.1541   -1.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3747   -3.5194   -2.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5189   -4.5908   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -4.8775   -4.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -5.3086   -3.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -2.5253   -2.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2891   -1.8742   -4.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.6150   -4.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.6018   -5.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.3273    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -2.3813    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.1053    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1033    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.4405    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.3225    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9130    2.1291    3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.6234    1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139    1.5344    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.1353    3.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    1.8690    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    2.2896    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    2.4135   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    2.6082    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6478    2.5124    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    2.8314    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322    2.0937    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    1.7711    2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671    1.3691    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.5664    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.6491    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.5201    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.7360    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.3035   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.2183   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.1169   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.0162   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.8135    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6312    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.2957    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -1.0904    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541    0.3812    3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277    2.6627    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263    2.9700    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858    2.8620   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876   -0.2349   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.2445   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.6611   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.9267   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.7159   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -0.4651   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -4.5877   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -4.9513   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -2.9686   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -5.2759   -4.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -3.0786   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.8680   -5.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.6603    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.1647    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    3.1548    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.5868    4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    2.7888   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    3.1640    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    1.4491   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911    2.9345   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5034    2.1166   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377    2.0255    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    1.0906    4.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.8010   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -3.0585   -0.0713 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
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 40  1  6  0  0  0
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 14 68  1  0  0  0  0
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 21 73  1  6  0  0  0
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 51 90  1  0  0  0  0
 54 91  1  0  0  0  0
 57 92  1  0  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
    7.1033   -0.2034    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    0.6855    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.8808    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115    1.6983    2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    1.9038    3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    2.3154    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    2.1333    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    2.8036   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149    1.3118    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.1004   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    1.6400   -1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2626   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.0320   -0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6035   -0.5455   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.2207   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    2.3988   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.0991   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.0107   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1236   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -1.2432   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -1.4274   -1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0543   -1.8189   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -3.0586   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -4.1541   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -3.5194   -2.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5189   -4.5908   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -4.8775   -4.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -5.3086   -3.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -2.5253   -2.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0348   -3.3273    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0166   -1.1053    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1033    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.4405    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.3225    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9130    2.1291    3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.6234    1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139    1.5344    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.1353    3.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    1.8690    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    2.2896    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    2.4135   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    2.6082    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6478    2.5124    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    2.8314    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322    2.0937    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    1.7711    2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671    1.3691    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.5664    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117053D          

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M  END
> <DATABASE_ID>
NP0001717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C([H])([H])C2=C(C3=C([H])C(=O)[C@@](OC(=O)C4=C(C([H])=C(O[H])C([H])=C4O[H])C([H])([H])[H])(C(=O)C3=C([H])O2)C([H])([H])[H])[C@@]([H])(C2=C([H])C3=C([H])C(=O)[C@@](OC(=O)C4=C(O[H])C([H])=C(O[H])C([H])=C4C([H])([H])[H])(C(=O)C3=C([H])O2)C([H])([H])[H])[C@]1([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O18/c1-15-5-18(43)9-24(45)30(15)39(55)59-41(3)28(47)8-17-7-26(57-13-22(17)35(41)49)34-32-20-12-29(48)42(4,60-40(56)31-16(2)6-19(44)10-25(31)46)36(50)23(20)14-58-27(32)11-21(37(51)52)33(34)38(53)54/h5-10,12-14,21,33-34,43-46H,11H2,1-4H3,(H,51,52)(H,53,54)/t21-,33+,34+,41+,42+/m0/s1

> <INCHI_KEY>
AVQJCGDWAMKGEN-UHFFFAOYSA-N

> <FORMULA>
C42H32O18

> <MOLECULAR_WEIGHT>
824.7

> <EXACT_MASS>
824.15886419

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
80.51196345297063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,8R)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-1-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H,7H,8H,9H-cyclohexa[c]chromene-2,3-dicarboxylic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
5.113882361333332

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0439720033808975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996617269767223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.003837043620881

> <JCHEM_POLAR_SURFACE_AREA>
294.85999999999996

> <JCHEM_REFRACTIVITY>
206.43460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,8R)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-1-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxoisochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H-cyclohexa[c]chromene-2,3-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
    7.1033   -0.2034    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    0.6855    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    0.8808    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115    1.6983    2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    1.9038    3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    2.3154    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000    2.1333    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    2.8036   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149    1.3118    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.1004   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    1.6400   -1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2626   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.0320   -0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6035   -0.5455   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.2207   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    2.3988   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.0991   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.0107   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1236   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -1.2432   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -1.4274   -1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0543   -1.8189   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -3.0586   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -4.1541   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -3.5194   -2.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5189   -4.5908   -3.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -4.8775   -4.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -5.3086   -3.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -2.5253   -2.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2891   -1.8742   -4.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.6150   -4.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.6018   -5.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.3273    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -2.3813    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.1053    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1033    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.4405    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.3225    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9130    2.1291    3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.6234    1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139    1.5344    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.1353    3.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    1.8690    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    2.2896    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    2.4135   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    2.6082    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6478    2.5124    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    2.8314    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322    2.0937    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    1.7711    2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671    1.3691    4.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.5664    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.6491    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.5201    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.7360    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.3035   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.2183   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.1169   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.0162   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.8135    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6312    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.2957    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -1.0904    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541    0.3812    3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277    2.6627    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263    2.9700    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858    2.8620   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876   -0.2349   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.2445   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.6611   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.9267   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.7159   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -0.4651   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -4.5877   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -4.9513   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -2.9686   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -5.2759   -4.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -3.0786   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.8680   -5.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.6603    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.1647    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    3.1548    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.5868    4.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    2.7888   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    3.1640    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    1.4491   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911    2.9345   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5034    2.1166   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377    2.0255    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    1.0906    4.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.8010   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -3.0585   -0.0713 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
 13 12  1  1
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  6
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 38 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  0
 20 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
  9  2  1  0
 59 13  1  0
 58 18  1  0
 29 21  1  0
 55 35  1  0
 55 22  1  0
 50 43  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  5 65  1  0
  6 66  1  0
  8 67  1  0
 14 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 19 72  1  0
 21 73  1  6
 24 74  1  0
 24 75  1  0
 25 76  1  1
 28 77  1  0
 29 78  1  1
 32 79  1  0
 34 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 45 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 48 88  1  0
 49 89  1  0
 51 90  1  0
 54 91  1  0
 57 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       7.103  -0.203   2.193  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.251   0.686   1.908  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.232   0.881   2.876  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312   1.698   2.651  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.300   1.904   3.607  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.383   2.315   1.431  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.400   2.133   0.434  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.583   2.804  -0.746  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.315   1.312   0.659  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.279   1.100  -0.321  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.292   1.640  -1.428  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.205   0.263  -0.050  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.164   0.032  -0.978  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.604  -0.546  -2.279  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.316   1.221  -1.171  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.763   2.399  -1.005  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.921   1.099  -1.559  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.216   0.011  -1.371  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.817  -0.124  -1.756  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.170  -1.243  -1.537  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.308  -1.427  -1.925  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.054  -1.819  -0.717  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.414  -3.059  -0.428  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.148  -4.154  -1.395  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.375  -3.519  -2.786  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.519  -4.591  -3.777  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.617  -4.878  -4.574  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.706  -5.309  -3.818  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.316  -2.525  -2.980  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.289  -1.874  -4.331  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.381  -0.615  -4.426  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.167  -2.602  -5.477  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.035  -3.327   0.763  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.328  -2.381   1.709  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.017  -1.105   1.516  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.324  -0.103   2.514  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.548  -0.441   3.684  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.365   1.323   2.116  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.913   2.129   3.314  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.664   1.623   1.708  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.814   1.534   2.467  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.607   1.135   3.652  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.136   1.869   1.942  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.262   2.290   0.636  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.072   2.414  -0.209  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.517   2.608   0.107  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.648   2.512   0.868  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.926   2.831   0.344  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.532   2.094   2.177  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.265   1.771   2.711  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.267   1.369   4.015  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.378   1.566   1.025  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.798   2.649   0.940  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.076   0.520   0.028  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.352  -0.736   0.273  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.832  -2.304  -0.934  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.162  -2.218  -0.551  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.887  -1.117  -0.738  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.284  -1.016  -0.339  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.691  -1.813   0.527  0.00  0.00           O+0
HETATM   61  H   UNK     0       7.262  -0.631   3.232  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.132   0.296   2.231  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.130  -1.090   1.531  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.154   0.381   3.836  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.228   2.663   4.290  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.226   2.970   1.224  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.086   2.862  -1.578  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.588  -0.235  -2.621  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.837  -0.245  -3.043  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.590  -1.661  -2.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.373   1.927  -2.042  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.316   0.716  -2.233  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.611  -0.465  -2.369  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.153  -4.588  -1.313  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.900  -4.951  -1.304  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.361  -2.969  -2.693  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.212  -5.276  -4.716  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.328  -3.079  -2.847  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.272  -2.868  -5.917  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.815  -2.660   2.625  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.802   2.165   3.274  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.279   3.155   3.303  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.138   1.587   4.280  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.404   2.789  -1.225  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.358   3.164   0.174  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.560   1.449  -0.421  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.591   2.934  -0.919  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.503   2.117  -0.107  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.438   2.026   2.760  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.590   1.091   4.645  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.642   0.801  -0.917  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.692  -3.059  -0.071  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   65                                                       
CONECT    6    4    7   66                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   67                                                       
CONECT    9    7   10    2                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   59                                             
CONECT   14   13   68   69   70                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   71                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   29   73                                             
CONECT   22   21   23   55                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   74   75                                             
CONECT   25   24   26   29   76                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   77                                                       
CONECT   29   25   30   21   78                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   79                                                       
CONECT   33   23   34                                                       
CONECT   34   33   35   80                                                  
CONECT   35   34   36   55                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   52                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   84   85   86                                             
CONECT   46   44   47   87                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   88                                                       
CONECT   49   47   50   89                                                  
CONECT   50   49   51   43                                                  
CONECT   51   50   90                                                       
CONECT   52   38   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   91                                                  
CONECT   55   54   35   22                                                  
CONECT   56   20   57                                                       
CONECT   57   56   58   92                                                  
CONECT   58   57   59   18                                                  
CONECT   59   58   60   13                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   51                                                            
CONECT   91   54                                                            
CONECT   92   57                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

RDKit          3D

92 98  0  0  0  0  0  0  0  0999 V2000
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   10.3115    1.6983    2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    1.9038    3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    2.3154    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  4  5  1  0
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 29 30  1  0
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 23 33  1  0
 33 34  1  0
 34 35  2  0
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 36 37  2  0
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 38 39  1  0
 38 40  1  6
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 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 38 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  0
 20 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
  9  2  1  0
 59 13  1  0
 58 18  1  0
 29 21  1  0
 55 35  1  0
 55 22  1  0
 50 43  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  5 65  1  0
  6 66  1  0
  8 67  1  0
 14 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 19 72  1  0
 21 73  1  6
 24 74  1  0
 24 75  1  0
 25 76  1  1
 28 77  1  0
 29 78  1  1
 32 79  1  0
 34 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 45 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 48 88  1  0
 49 89  1  0
 51 90  1  0
 54 91  1  0
 57 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-(2,4-Dihydroxy-6-methylbenzoyloxy)-1-[7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H,7H,8H,9H-cyclohexa[c]chromene-2,3-dicarboxylate	Generator
Diazaphilonate	Generator

Chemical Formula

C₄₂H₃₂O₁₈

Average Mass

824.7000 Da

Monoisotopic Mass

824.15886 Da

IUPAC Name

(1S,2S,3S,8R)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-1-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H,7H,8H,9H-cyclohexa[c]chromene-2,3-dicarboxylic acid

Traditional Name

(1S,2S,3S,8R)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-1-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxoisochromen-3-yl]-8-methyl-7,9-dioxo-1H,2H,3H,4H-cyclohexa[c]chromene-2,3-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1(C)C(=O)C=C2C=C(OC=C2C1=O)C1C(C(CC2=C1C1=CC(=O)C(C)(OC(=O)C3=C(C)C=C(O)C=C3O)C(=O)C1=CO2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H32O18/c1-15-5-18(43)9-24(45)30(15)39(55)59-41(3)28(47)8-17-7-26(57-13-22(17)35(41)49)34-32-20-12-29(48)42(4,60-40(56)31-16(2)6-19(44)10-25(31)46)36(50)23(20)14-58-27(32)11-21(37(51)52)33(34)38(53)54/h5-10,12-14,21,33-34,43-46H,11H2,1-4H3,(H,51,52)(H,53,54)

InChI Key

AVQJCGDWAMKGEN-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
Talaromyces flavus	LOTUS Database	35616633
Talaromyces flavus PF1195	Fungi	KNApSAcK
Tessaracoccus flavus	-	KNApSAcK
Unknown-fungus sp.	NPAtlas	10395277

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	3.25	ALOGPS
logP	5.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	294.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	206.43 m³·mol⁻¹	ChemAxon
Polarizability	80.51 Å³	ChemAxon
Number of Rings	7	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

NPA009147

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7986913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9811158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tabata Y, Ikegami S, Yaguchi T, Sasaki T, Hoshiko S, Sakuma S, Shin-Ya K, Seto H: Diazaphilonic acid, a new azaphilone with telomerase inhibitory activity. J Antibiot (Tokyo). 1999 Apr;52(4):412-4. doi: 10.7164/antibiotics.52.412. [PubMed:10395277 ]

Showing NP-Card for Diazaphilonic acid (NP0001717)

MOL for NP0001717 (Diazaphilonic acid)

3D MOL for NP0001717 (Diazaphilonic acid)

3D SDF for NP0001717 (Diazaphilonic acid)

3D-SDF for NP0001717 (Diazaphilonic acid)

PDB for NP0001717 (Diazaphilonic acid)

3D PDB for NP0001717 (Diazaphilonic acid)

SMILES for NP0001717 (Diazaphilonic acid)

INCHI for NP0001717 (Diazaphilonic acid)

Structure for NP0001717 (Diazaphilonic acid)

3D Structure for NP0001717 (Diazaphilonic acid)