NP-MRD: Showing NP-Card for Ganoleucoin K (NP0014595)

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Record Information

Version

2.0

Created at

2021-01-05 23:43:13 UTC

Updated at

2021-07-15 17:17:42 UTC

NP-MRD ID

NP0014595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoleucoin K

Provided By

NPAtlas

Description

Ganoleucoin K is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on (2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107073D          

 96 99  0  0  0  0            999 V2000
    8.6211    2.4951    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    1.7236    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    1.8051    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.6168    1.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.9233    0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9992    0.9035   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8608   -0.1942    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6408   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385   -0.3989   -2.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7330   -1.2807   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.4196   -2.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3869   -1.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.6433   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -1.0432   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.8139    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3841    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    0.7965    1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1508    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2470    2.1066   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.1573   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8203   -1.0655    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.8207    0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2617   -3.2077    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -1.6149    2.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0817   -2.8106    2.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7578   -3.4587    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -4.6437    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -2.5817    0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9046   -3.4663   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7261    0.9901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8958   -0.8524   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161    0.0345    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214    0.0144    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    0.9270   -0.7458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6297    1.6812   -0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7389    0.7606    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.3377    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    2.6776   -1.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2823    3.3982   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738    2.8163    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184    4.8014   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.7854   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7312   -2.2975   -1.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.9511   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.4760   -2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    0.9042    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    0.2440    2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    0.8269    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.2194   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    3.5676    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    2.3361   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    1.2356    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.4075    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    3.2100    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.4398    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    2.7122    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.4829   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -0.0515   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.2128   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.2789    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.5832   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9005   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.1082   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.9384   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.1011   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    1.4927   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.6796    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    3.0245   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.2945    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -0.9209    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -1.9666   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -3.1297    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.7518    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.8360   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.7367    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.7172    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.4542    3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.5559    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -2.9592   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -4.4323   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -3.6631   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -2.3492    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -1.1688    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    0.3625   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.6939   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4838    0.7072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    1.1763    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3528   -0.2721    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.3007    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854    2.1594   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    3.4101   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756    5.2844    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -0.7217   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.7449   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.3661   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.3760    1.7486 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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
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 22 23  1  1  0  0  0
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 32 33  2  0  0  0  0
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  2 46  1  0  0  0  0
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 20  8  1  0  0  0  0
 42 22  1  0  0  0  0
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 44 14  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
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  6 57  1  6  0  0  0
  7 58  1  0  0  0  0
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M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    8.6211    2.4951    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    1.7236    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    1.8051    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.6168    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.9233    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.9035   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8608   -0.1942    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6408   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385   -0.3989   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.2807   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.4196   -2.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3869   -1.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.6433   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -1.0432   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.8139    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3841    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    0.7965    1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1508    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5231    0.1573   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.2738    2.8163    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7312   -2.2975   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1434   -2.4760   -2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    0.9042    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    0.2440    2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    0.8269    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107073D          

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 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  6  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 48 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O12/c1-18(9-8-10-19(2)31(45)46)20-13-24(39)36(7)27-21(37)14-22-33(4,28(27)29(43)30(44)35(20,36)6)12-11-23(38)34(22,5)17-48-26(42)16-32(3,47)15-25(40)41/h10,18,20,22,30,44,47H,8-9,11-17H2,1-7H3,(H,40,41)(H,45,46)/b19-10+/t18-,20-,22-,30+,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
KQPHEVLEJQGFTM-JSMRCVIMSA-N

> <FORMULA>
C36H48O12

> <MOLECULAR_WEIGHT>
672.768

> <EXACT_MASS>
672.314576986

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69440314009762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3803430080000005

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5521867424552465

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783318390339379

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083914995614345

> <JCHEM_POLAR_SURFACE_AREA>
209.63999999999996

> <JCHEM_REFRACTIVITY>
171.27760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    8.6211    2.4951    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    1.7236    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    1.8051    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.6168    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.9233    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.9035   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8608   -0.1942    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6408   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385   -0.3989   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.2807   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.4196   -2.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3869   -1.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.6433   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -1.0432   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.8139    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3841    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    0.7965    1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1508    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2470    2.1066   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.1573   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8203   -1.0655    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.8207    0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2617   -3.2077    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -1.6149    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.8106    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -3.4587    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -4.6437    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -2.5817    0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9046   -3.4663   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7261    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.8524   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161    0.0345    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214    0.0144    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    0.9270   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    1.6812   -0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7389    0.7606    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.3377    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    2.6776   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823    3.3982   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738    2.8163    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184    4.8014   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.7854   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7312   -2.2975   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.9511   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.4760   -2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    0.9042    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    0.2440    2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    0.8269    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.2194   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    3.5676    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    2.3361   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    1.2356    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.4075    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    3.2100    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.4398    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    2.7122    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.4829   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -0.0515   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.2128   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.2789    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.5832   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9005   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.1082   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.9384   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.1011   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    1.4927   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.6796    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    3.0245   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.2945    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -0.9209    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -1.9666   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -3.1297    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.7518    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.8360   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.7367    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.7172    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.4542    3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.5559    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -2.9592   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -4.4323   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -3.6631   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -2.3492    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -1.1688    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    0.3625   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.6939   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4838    0.7072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    1.1763    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3528   -0.2721    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.3007    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854    2.1594   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    3.4101   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756    5.2844    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -0.7217   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.7449   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.3661   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.3760    1.7486 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 15 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
  2 46  1  0
 46 47  2  0
 46 48  1  0
 20  8  1  0
 42 22  1  0
 20 12  1  0
 44 14  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 18 67  1  1
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 42 93  1  6
 43 94  1  0
 43 95  1  0
 48 96  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.621   2.495   0.054  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.326   1.724   1.284  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.102   1.805   1.792  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.062   2.617   1.182  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.832   1.923   0.719  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.999   0.904  -0.365  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.861  -0.194   0.071  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.732   0.641  -1.078  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.938  -0.399  -2.204  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.733  -1.281  -2.133  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.666  -2.420  -2.458  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.688  -0.387  -1.569  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.236   0.643  -2.553  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.474  -1.043  -1.078  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.015  -0.814   0.146  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.467   0.384   0.834  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.101   0.797   1.841  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.661   1.151   0.308  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.247   2.107  -0.601  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.523   0.157  -0.405  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.820  -1.065   0.445  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.914  -1.821   0.692  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.262  -3.208   0.598  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.216  -1.615   2.153  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.082  -2.811   2.577  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.758  -3.459   1.448  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.879  -4.644   1.400  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.287  -2.582   0.367  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.905  -3.466  -0.701  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.360  -1.726   0.990  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.896  -0.852  -0.011  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.916   0.035   0.304  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.321   0.014   1.491  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.454   0.927  -0.746  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.630   1.681  -0.151  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.739   0.761   0.289  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.118   2.338   0.991  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.145   2.678  -1.135  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.282   3.398  -0.547  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.274   2.816   0.006  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.318   4.801  -0.571  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.144  -1.785  -0.185  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.731  -2.297  -1.552  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.334  -1.951  -1.890  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.143  -2.476  -2.922  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.355   0.904   1.906  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.115   0.244   2.948  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.630   0.827   1.367  0.00  0.00           O+0
HETATM   49  H   UNK     0       7.903   2.219  -0.773  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.537   3.568   0.310  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.668   2.336  -0.292  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.916   1.236   2.714  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.790   3.408   1.948  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.517   3.210   0.325  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.378   1.440   1.640  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.082   2.712   0.424  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.630   1.483  -1.154  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.885  -0.052  -0.336  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.598  -1.213  -0.336  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.019  -0.279   1.185  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.480   1.583  -1.620  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.889  -0.901  -2.161  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.900   0.108  -3.213  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.197   0.938  -2.320  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.154   0.101  -3.544  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.859   1.493  -2.746  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.120   1.680   1.141  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.331   3.025  -0.265  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.040  -1.295   1.201  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.736  -0.921   1.058  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.875  -1.967  -0.194  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.806  -3.130   0.291  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.283  -3.752   1.547  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.754  -3.836  -0.157  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.261  -1.737   2.695  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.781  -0.717   2.393  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.900  -2.454   3.271  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.520  -3.556   3.144  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.961  -2.959  -1.660  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.383  -4.432  -0.711  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.959  -3.663  -0.364  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.243  -2.349   1.299  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.067  -1.169   1.871  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.804   0.363  -1.644  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.688   1.694  -1.002  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.484   0.707  -0.543  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.194   1.176   1.210  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.353  -0.272   0.482  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.409   3.301   0.923  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.485   2.159  -2.057  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.368   3.410  -1.451  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.176   5.284   0.327  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.441  -0.722  -0.280  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.370  -1.745  -2.292  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.970  -3.366  -1.708  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.361   1.376   1.749  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   46                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7    8   57                                             
CONECT    7    6   58   59   60                                             
CONECT    8    6    9   20   61                                             
CONECT    9    8   10   62   63                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   20                                             
CONECT   13   12   64   65   66                                             
CONECT   14   12   15   44                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   67                                             
CONECT   19   18   68                                                       
CONECT   20   18   21    8   12                                             
CONECT   21   20   69   70   71                                             
CONECT   22   15   23   24   42                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25   75   76                                             
CONECT   25   24   26   77   78                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   42                                             
CONECT   29   28   79   80   81                                             
CONECT   30   28   31   82   83                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   84   85                                             
CONECT   35   34   36   37   38                                             
CONECT   36   35   86   87   88                                             
CONECT   37   35   89                                                       
CONECT   38   35   39   90   91                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   92                                                       
CONECT   42   28   43   22   93                                             
CONECT   43   42   44   94   95                                             
CONECT   44   43   45   14                                                  
CONECT   45   44                                                            
CONECT   46    2   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   96                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   48                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
    8.6211    2.4951    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    1.7236    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    1.8051    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.6168    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.9233    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.9035   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8608   -0.1942    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6408   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9385   -0.3989   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.2807   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.4196   -2.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.3869   -1.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.6433   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -1.0432   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.8139    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3841    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    0.7965    1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1508    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2470    2.1066   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.1573   -0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8203   -1.0655    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.8207    0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2617   -3.2077    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -1.6149    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.8106    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -3.4587    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -4.6437    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -2.5817    0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9046   -3.4663   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7261    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.8524   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161    0.0345    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214    0.0144    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    0.9270   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    1.6812   -0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7389    0.7606    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.3377    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    2.6776   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823    3.3982   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738    2.8163    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3184    4.8014   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.7854   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7312   -2.2975   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.9511   -1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.4760   -2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    0.9042    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    0.2440    2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    0.8269    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.2194   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    3.5676    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    2.3361   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    1.2356    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.4075    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    3.2100    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.4398    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    2.7122    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.4829   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -0.0515   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.2128   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.2789    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.5832   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9005   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.1082   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.9384   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.1011   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    1.4927   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.6796    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    3.0245   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.2945    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -0.9209    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -1.9666   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -3.1297    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.7518    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.8360   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.7367    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.7172    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.4542    3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.5559    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -2.9592   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -4.4323   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -3.6631   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -2.3492    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -1.1688    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    0.3625   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    1.6939   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4838    0.7072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    1.1763    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3528   -0.2721    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.3007    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854    2.1594   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    3.4101   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1756    5.2844    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -0.7217   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.7449   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.3661   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.3760    1.7486 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
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  2 46  1  0
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  1 49  1  0
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  1 51  1  0
  3 52  1  0
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  6 57  1  6
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 48 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₄₈O₁₂

Average Mass

672.7680 Da

Monoisotopic Mass

672.31458 Da

IUPAC Name

(2E,6R)-6-[(2S,6R,7R,11R,14R,15R,16R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-16-hydroxy-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C36H48O12/c1-18(9-8-10-19(2)31(45)46)20-13-24(39)36(7)27-21(37)14-22-33(4,28(27)29(43)30(44)35(20,36)6)12-11-23(38)34(22,5)17-48-26(42)16-32(3,47)15-25(40)41/h10,18,20,22,30,44,47H,8-9,11-17H2,1-7H3,(H,40,41)(H,45,46)/b19-10+/t18-,20-,22-,30+,32+,33+,34+,35+,36+/m1/s1

InChI Key

KQPHEVLEJQGFTM-JSMRCVIMSA-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
Ganoderma leucocontextum	NPAtlas	26287401

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	3.08	ALOGPS
logP	3.38	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	209.64 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.28 m³·mol⁻¹	ChemAxon
Polarizability	71.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002335

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59000458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122182461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoleucoin K (NP0014595)

MOL for NP0014595 (Ganoleucoin K)

3D MOL for NP0014595 (Ganoleucoin K)

3D SDF for NP0014595 (Ganoleucoin K)

3D-SDF for NP0014595 (Ganoleucoin K)

PDB for NP0014595 (Ganoleucoin K)

3D PDB for NP0014595 (Ganoleucoin K)

SMILES for NP0014595 (Ganoleucoin K)

INCHI for NP0014595 (Ganoleucoin K)

Structure for NP0014595 (Ganoleucoin K)

3D Structure for NP0014595 (Ganoleucoin K)