NP-MRD: Showing NP-Card for xylarinonericin C (NP0042777)

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Record Information

Version

2.0

Created at

2021-06-21 00:21:09 UTC

Updated at

2021-06-30 00:18:03 UTC

NP-MRD ID

NP0042777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xylarinonericin C

Provided By

JEOL Database JEOL Logo

Description

xylarinonericin C is found in Xylaria plebeja PSU-G30. xylarinonericin C was first documented in 2013 (Rukachaisirikul, V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102213D          

 97102  0  0  0  0            999 V2000
   -0.2145    1.5652    6.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.5877    5.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.0996    3.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.4186    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.9800    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    2.3225    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.1075    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6930    1.2675   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5574   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.1112   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6242   -2.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2413    2.0050   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.3336   -2.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723    4.4369   -2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.7859   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7698   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.2709   -4.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.1759   -3.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3556   -0.1670   -2.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3067    0.5865   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.3800   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.5982   -1.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2034   -2.5518   -1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5050   -3.9275   -1.3793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1886   -3.7901   -2.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9561   -3.9652   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -2.4065   -2.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508   -1.6561   -3.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3931   -0.1245   -3.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0760    0.4459   -4.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9131    0.5168   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.0889   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.4241   -4.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.2988   -2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9387    2.2570   -2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    2.5838   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5776    3.5740   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.3536   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3692    0.9413   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.1915   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1259   -0.9417   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.0865    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0419   -1.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4346   -1.0000   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.4335    2.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8587    2.7871    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4114    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.3500    3.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -0.0281    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.2219    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.9977    6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.7274    5.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.0039    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    0.0589    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.2263   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    5.3532   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    4.1364   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    4.6853   -3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    3.0311   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    4.7067   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    3.9823   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.4984   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.0264   -5.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.5127   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.1441   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4077   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.5342   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -2.3199   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -2.5446   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -4.6912   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -4.2223   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -4.5627   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -4.9453   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -3.2028   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -3.9133   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.5942   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.7807   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.1314   -4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.4416   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2163   -5.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.7219   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    3.0172   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    3.0652   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    1.6095    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882    0.0324   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.4179    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.8160    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.6363   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.7473    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -0.4995   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.5421   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.9744    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    2.8011    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    3.6200    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.4537    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.7038    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4948    3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 16 12  2  0  0  0  0
 32 33  2  0  0  0  0
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  9 10  2  0  0  0  0
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 34 32  1  0  0  0  0
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M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -0.2145    1.5652    6.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.5877    5.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.0996    3.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.4186    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.9800    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    2.3225    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.1075    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6930    1.2675   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5574   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.1112   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6242   -2.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2413    2.0050   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.3336   -2.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723    4.4369   -2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.7859   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7698   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.2709   -4.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.1759   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.1670   -2.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3067    0.5865   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.3800   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.5982   -1.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2034   -2.5518   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -3.9275   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -3.7901   -2.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9561   -3.9652   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -2.4065   -2.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508   -1.6561   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.1245   -3.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0760    0.4459   -4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2897    1.3536   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3692    0.9413   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.1915   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1259   -0.9417   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.0865    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0419   -1.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4346   -1.0000   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.4335    2.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8587    2.7871    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4114    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.3500    3.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -0.0281    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102213D          

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 28 78  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 63  1  6  0  0  0
 16 62  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
  7 54  1  1  0  0  0
 48 96  1  1  0  0  0
  4 53  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 49 97  1  0  0  0  0
 47 95  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(C(=O)OC([H])([H])[C@@]23C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]4(C([H])=O)C([H])([H])[C@]2([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]34C(=O)O[C@]2([H])C(=O)C([H])=C(OC([H])([H])[H])[C@@]([H])(O[H])[C@]2(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O14/c1-15(2)20-9-17-11-33(13-36)19-8-7-16(3)18(19)12-34(17,14-47-30(42)26-23(38)25(46-6)24(39)29(41)48-26)35(20,33)31(43)49-28-21(37)10-22(45-5)27(40)32(28,4)44/h9-10,13,15-19,23-29,38-41,44H,7-8,11-12,14H2,1-6H3/t16-,17+,18-,19-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
KKMWWXUMXICVPD-NTZYXEBNSA-N

> <FORMULA>
C35H48O14

> <MOLECULAR_WEIGHT>
692.755

> <EXACT_MASS>
692.304406226

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.27681100413643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,4R,5R,8R,9S,11R)-1-({[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl]oxy}carbonyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-en-2-yl]methyl (2S,3S,4S,5S,6R)-3,5,6-trihydroxy-4-methoxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.10948354200000165

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.520636440128799

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.96324289465196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7360407553407926

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996

> <JCHEM_REFRACTIVITY>
169.13899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4R,5R,8R,9S,11R)-1-({[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl]oxy}carbonyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-en-2-yl]methyl (2S,3S,4S,5S,6R)-3,5,6-trihydroxy-4-methoxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -0.2145    1.5652    6.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.5877    5.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.0996    3.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.4186    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.9800    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    2.3225    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.1075    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6930    1.2675   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5574   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.1112   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6242   -2.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2413    2.0050   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.3336   -2.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723    4.4369   -2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.7859   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7698   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.2709   -4.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.1759   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.1670   -2.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3067    0.5865   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.3800   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.5982   -1.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2034   -2.5518   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -3.9275   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -3.7901   -2.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9561   -3.9652   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -2.4065   -2.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508   -1.6561   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.1245   -3.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0760    0.4459   -4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.5168   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.0889   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.4241   -4.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.2988   -2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9387    2.2570   -2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    2.5838   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5776    3.5740   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.3536   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3692    0.9413   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.1915   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1259   -0.9417   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.0865    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0419   -1.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4346   -1.0000   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.4335    2.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8587    2.7871    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4114    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.3500    3.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -0.0281    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.2219    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.9977    6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.7274    5.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.0039    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    0.0589    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.2263   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    5.3532   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    4.1364   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    4.6853   -3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    3.0311   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    4.7067   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    3.9823   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.4984   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.0264   -5.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.5127   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.1441   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4077   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.5342   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -2.3199   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -2.5446   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -4.6912   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -4.2223   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -4.5627   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -4.9453   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -3.2028   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -3.9133   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.5942   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.7807   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.1314   -4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.4416   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2163   -5.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.7219   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    3.0172   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    3.0652   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    1.6095    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882    0.0324   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.4179    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.8160    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.6363   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.7473    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -0.4995   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.5421   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.9744    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    2.8011    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    3.6200    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.4537    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.7038    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4948    3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 16 12  2  0
 32 33  2  0
 12 13  1  0
 22 27  1  0
 13 14  1  0
 43 40  1  0
 13 15  1  0
 11 29  1  0
 17 29  1  0
 40 38  1  0
 29 30  1  6
 30 31  1  0
 38 36  1  0
 19 20  1  1
 36 35  1  0
 11  9  1  1
 35 34  1  0
  9  8  1  0
  7 45  1  0
 27 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 38 39  1  0
 27 28  1  0
  7  5  1  0
 45 48  1  0
 48  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 28 29  1  0
  3  2  1  0
  2  1  1  0
 22 19  1  0
 48 49  1  0
 40 41  1  0
 45 47  1  1
 19 18  1  0
 45 46  1  0
  7  8  1  0
 43 44  1  0
 27 76  1  6
 18 17  1  0
 22 67  1  1
 25 26  1  0
 17 16  1  0
 20 21  2  0
 32 31  1  0
 20 66  1  0
 19 11  1  0
  9 10  2  0
 34 43  1  0
 41 42  1  0
 36 37  1  0
 34 32  1  0
 39 85  1  0
 34 81  1  1
 38 84  1  1
 37 83  1  0
 40 86  1  1
 43 90  1  6
 44 91  1  0
 36 82  1  1
 25 72  1  6
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 28 77  1  0
 28 78  1  0
 18 64  1  0
 18 65  1  0
 17 63  1  6
 16 62  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 30 79  1  0
 30 80  1  0
  7 54  1  1
 48 96  1  1
  4 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 49 97  1  0
 47 95  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.215   1.565   6.058  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.124   2.588   5.065  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.239   2.100   3.819  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.517   2.419   2.763  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.145   1.980   1.399  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.872   2.322   0.467  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.106   1.107   1.218  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.693   1.268  -0.091  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.113   0.557  -1.099  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.099  -0.111  -0.944  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.970   0.624  -2.390  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.241   2.005  -3.028  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.103   3.334  -2.334  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.972   4.437  -2.951  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.642   3.786  -2.328  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.641   1.770  -4.294  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.638   0.271  -4.514  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.885  -0.176  -3.722  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.356  -0.167  -2.248  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.307   0.587  -1.336  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.399   0.380  -0.127  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.064  -1.598  -1.759  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.203  -2.552  -1.421  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.505  -3.928  -1.379  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.189  -3.790  -2.192  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.956  -3.965  -1.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.337  -2.406  -2.836  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.151  -1.656  -3.414  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.393  -0.125  -3.654  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.076   0.446  -4.273  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.913   0.517  -3.250  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.105   1.089  -3.579  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.424   1.424  -4.710  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.904   1.299  -2.290  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.939   2.257  -2.494  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.602   2.584  -1.282  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.578   3.574  -1.569  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.290   1.354  -0.679  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.369   0.941  -1.549  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.305   0.192  -0.499  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.126  -0.942  -0.131  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.392  -2.087   0.285  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.466  -0.042  -1.780  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.435  -1.000  -1.489  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.174   1.434   2.287  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.859   2.787   2.056  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.201   0.411   2.259  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.541   1.350   3.699  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.275  -0.028   3.996  0.00  0.00           O+0
HETATM   50  H   UNK     0       0.781   1.222   6.357  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.698   1.998   6.939  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.829   0.727   5.711  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.423   3.004   2.861  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.802   0.059   1.341  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.448   3.226  -1.301  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.908   5.353  -2.354  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.026   4.136  -2.982  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.656   4.685  -3.970  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.013   3.031  -1.887  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.525   4.707  -1.746  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.281   3.982  -3.343  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.934   2.498  -5.037  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.605  -0.026  -5.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.729   0.513  -3.869  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.262  -1.144  -4.057  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.882   1.408  -1.797  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.449  -1.534  -0.852  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.681  -2.320  -0.465  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.978  -2.545  -2.196  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.157  -4.691  -1.817  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.307  -4.222  -0.343  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.155  -4.563  -2.970  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.973  -4.945  -0.820  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.897  -3.203  -0.526  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.039  -3.913  -1.905  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.005  -2.594  -3.688  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.282  -1.781  -2.760  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.876  -2.131  -4.364  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.197   1.442  -4.713  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.277  -0.216  -5.074  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.196   1.722  -1.569  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.882   3.017  -0.577  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.294   3.065  -1.998  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.767   1.609   0.274  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.588   0.032  -1.255  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.634   0.418   0.341  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.574  -1.816   0.959  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.020  -2.636  -0.583  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.078  -2.747   0.823  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.106  -0.500  -2.545  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.588  -0.542  -1.287  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.609   2.974   2.833  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.402   2.801   1.105  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.150   3.620   2.057  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.652   0.454   1.382  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.261   1.704   4.446  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.090  -0.495   3.713  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3   48    4    2                                                  
CONECT    4    3    5   53                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7   45    5    8   54                                             
CONECT    8    9    7                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   29    9   19                                             
CONECT   12   11   16   13                                                  
CONECT   13   12   14   15   55                                             
CONECT   14   13   56   57   58                                             
CONECT   15   13   59   60   61                                             
CONECT   16   12   17   62                                                  
CONECT   17   29   18   16   63                                             
CONECT   18   19   17   64   65                                             
CONECT   19   20   22   18   11                                             
CONECT   20   19   21   66                                                  
CONECT   21   20                                                            
CONECT   22   27   23   19   67                                             
CONECT   23   24   22   68   69                                             
CONECT   24   25   23   70   71                                             
CONECT   25   27   24   26   72                                             
CONECT   26   25   73   74   75                                             
CONECT   27   22   25   28   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   11   17   30   28                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32                                                       
CONECT   32   33   31   34                                                  
CONECT   33   32                                                            
CONECT   34   35   43   32   81                                             
CONECT   35   36   34                                                       
CONECT   36   38   35   37   82                                             
CONECT   37   36   83                                                       
CONECT   38   40   36   39   84                                             
CONECT   39   38   85                                                       
CONECT   40   43   38   41   86                                             
CONECT   41   40   42                                                       
CONECT   42   41   87   88   89                                             
CONECT   43   40   44   34   90                                             
CONECT   44   43   91                                                       
CONECT   45    7   48   47   46                                             
CONECT   46   45   92   93   94                                             
CONECT   47   45   95                                                       
CONECT   48   45    3   49   96                                             
CONECT   49   48   97                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    7                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
   -0.2145    1.5652    6.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.5877    5.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.0996    3.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.4186    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.9800    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    2.3225    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.1075    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6930    1.2675   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5574   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.1112   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6242   -2.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2413    2.0050   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.3336   -2.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723    4.4369   -2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    3.7859   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7698   -4.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.2709   -4.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.1759   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.1670   -2.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3067    0.5865   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.3800   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.5982   -1.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2034   -2.5518   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -3.9275   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -3.7901   -2.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9561   -3.9652   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -2.4065   -2.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1508   -1.6561   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.1245   -3.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0760    0.4459   -4.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.5168   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.0889   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.4241   -4.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.2988   -2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9387    2.2570   -2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    2.5838   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5776    3.5740   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.3536   -0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3692    0.9413   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.1915   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1259   -0.9417   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.0865    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -0.0419   -1.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4346   -1.0000   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.4335    2.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8587    2.7871    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4114    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    1.3500    3.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -0.0281    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.2219    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.9977    6.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.7274    5.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.0039    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    0.0589    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.2263   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    5.3532   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    4.1364   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    4.6853   -3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    3.0311   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    4.7067   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    3.9823   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.4984   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.0264   -5.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.5127   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.1441   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4077   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.5342   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -2.3199   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -2.5446   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -4.6912   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -4.2223   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -4.5627   -2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -4.9453   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -3.2028   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -3.9133   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.5942   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.7807   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.1314   -4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.4416   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2163   -5.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.7219   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    3.0172   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    3.0652   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668    1.6095    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882    0.0324   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.4179    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.8160    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.6363   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.7473    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -0.4995   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.5421   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.9744    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    2.8011    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    3.6200    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.4537    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.7038    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.4948    3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 16 12  2  0
 32 33  2  0
 12 13  1  0
 22 27  1  0
 13 14  1  0
 43 40  1  0
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 11 29  1  0
 17 29  1  0
 40 38  1  0
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  9  8  1  0
  7 45  1  0
 27 25  1  0
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 38 39  1  0
 27 28  1  0
  7  5  1  0
 45 48  1  0
 48  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 28 29  1  0
  3  2  1  0
  2  1  1  0
 22 19  1  0
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  7  8  1  0
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  9 10  2  0
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 38 84  1  1
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  7 54  1  1
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  4 53  1  0
  1 50  1  0
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 26 75  1  0
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 42 88  1  0
 42 89  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈O₁₄

Average Mass

692.7550 Da

Monoisotopic Mass

692.30441 Da

IUPAC Name

[(1R,2S,4R,5R,8R,9S,11R)-1-({[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl]oxy}carbonyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-en-2-yl]methyl (2S,3S,4S,5S,6R)-3,5,6-trihydroxy-4-methoxyoxane-2-carboxylate

Traditional Name

[(1R,2S,4R,5R,8R,9S,11R)-1-({[(1S,5S,6R)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl]oxy}carbonyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-en-2-yl]methyl (2S,3S,4S,5S,6R)-3,5,6-trihydroxy-4-methoxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@]([H])(C(=O)OC([H])([H])[C@@]23C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]4(C([H])=O)C([H])([H])[C@]2([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]34C(=O)O[C@]2([H])C(=O)C([H])=C(OC([H])([H])[H])[C@@]([H])(O[H])[C@]2(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H48O14/c1-15(2)20-9-17-11-33(13-36)19-8-7-16(3)18(19)12-34(17,14-47-30(42)26-23(38)25(46-6)24(39)29(41)48-26)35(20,33)31(43)49-28-21(37)10-22(45-5)27(40)32(28,4)44/h9-10,13,15-19,23-29,38-41,44H,7-8,11-12,14H2,1-6H3/t16-,17+,18-,19-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34+,35+/m1/s1

InChI Key

KKMWWXUMXICVPD-NTZYXEBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylaria plebeja PSU-G30	JEOL database	Rukachaisirikul, V., et. al, Tetrahedron 69, 10711 (2013)

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	1.21	ALOGPS
logP	-0.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.14 m³·mol⁻¹	ChemAxon
Polarizability	70.28 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Rukachaisirikul, V., et al. (2013). Rukachaisirikul, V., et. al, Tetrahedron 69, 10711 (2013). Tetrahedron.

Showing NP-Card for xylarinonericin C (NP0042777)

MOL for NP0042777 (xylarinonericin C)

3D MOL for NP0042777 (xylarinonericin C)

3D SDF for NP0042777 (xylarinonericin C)

3D-SDF for NP0042777 (xylarinonericin C)

PDB for NP0042777 (xylarinonericin C)

3D PDB for NP0042777 (xylarinonericin C)

SMILES for NP0042777 (xylarinonericin C)

INCHI for NP0042777 (xylarinonericin C)

Structure for NP0042777 (xylarinonericin C)

3D Structure for NP0042777 (xylarinonericin C)