NP-MRD: Showing NP-Card for Ganoleucoin L (NP0014596)

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Record Information

Version

2.0

Created at

2021-01-05 23:43:15 UTC

Updated at

2021-07-15 17:17:42 UTC

NP-MRD ID

NP0014596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoleucoin L

Provided By

NPAtlas

Description

Ganoleucoin L 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)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-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          

 95 98  0  0  0  0            999 V2000
   -9.4825    0.1230   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5190   -1.0044   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -1.3755   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.6590   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7169   -0.1293    0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4775    0.6600    0.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4027    1.0609    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -0.0185    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2116   -0.3526   -1.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    0.1103   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.4208   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.0152   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268   -1.4667    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.6516   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.4825    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.1808    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.3182    3.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.4354    2.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9844    0.6943    0.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0027    2.1527    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.5998    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223    1.6805    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.7226    1.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4390   -0.4606    1.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0088    0.7078    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.3214    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.1010   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9515    2.4880   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.1850   -1.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5922    0.4605   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.1688   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.0507   -2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    0.1326   -1.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7336   -0.8042   -0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1898   -0.3591   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -0.7226    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109   -2.2167   -1.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2986   -3.1801   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -4.3998   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -2.7735    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.9107   -0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2381    1.9906   -0.9343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1231    1.4185   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.6497   -2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584   -1.7246   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7924   -1.3817   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8184   -2.7762    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -0.0645   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    1.0801   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5142    0.3257   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -2.1867    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    0.0799   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.0607    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3703    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    1.6278    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.2135    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.9783    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    1.3140    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.0271    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.4442   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.2170   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.6523    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.0927   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.7048    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -0.4255    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.3639    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.4539   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    2.4685   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    2.7576    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.9020    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4042    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.6375    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -1.2115    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.3721    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3579    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.3660    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    2.9224   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    2.3939   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    3.1934    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -0.8729   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.4764   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.0517   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.1951   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932   -1.1931   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    0.2334   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243    0.3030    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9157    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -2.4759   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   -2.2691   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -2.6646    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.0367   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.1999   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    2.9286   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7680   -3.7586   -0.1847 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
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 12 13  1  1  0  0  0
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  1 50  1  0  0  0  0
  3 51  1  0  0  0  0
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M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
   -9.4825    0.1230   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5190   -1.0044   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -1.3755   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.6590   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4775    0.6600    0.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2116   -0.3526   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.1103   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0371    0.0152   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268   -1.4667    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.6516   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.4825    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5139   -0.3182    3.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.4354    2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3575    0.5998    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1898   -0.3591   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8184   -2.7762    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -0.0645   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107073D          

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 29 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  6  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 47 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014596

> <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])([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/C36H48O11/c1-19(9-8-10-20(2)31(44)45)21-13-26(40)36(7)30-22(37)14-24-33(4,29(30)23(38)15-35(21,36)6)12-11-25(39)34(24,5)18-47-28(43)17-32(3,46)16-27(41)42/h10,19,21,24,46H,8-9,11-18H2,1-7H3,(H,41,42)(H,44,45)/b20-10+/t19-,21-,24-,32+,33+,34+,35-,36+/m1/s1

> <INCHI_KEY>
UTHBIXXKXDUNGA-HNFDVGSYSA-N

> <FORMULA>
C36H48O11

> <MOLECULAR_WEIGHT>
656.769

> <EXACT_MASS>
656.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35279536140536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-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>
3.75

> <JCHEM_LOGP>
4.095501468666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.692128237696083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.815383278913832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083914995614345

> <JCHEM_POLAR_SURFACE_AREA>
189.40999999999997

> <JCHEM_REFRACTIVITY>
169.93940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-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

 95 98  0  0  0  0  0  0  0  0999 V2000
   -9.4825    0.1230   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5190   -1.0044   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -1.3755   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.6590   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169   -0.1293    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    0.6600    0.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4027    1.0609    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -0.0185    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2116   -0.3526   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.1103   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.4208   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.0152   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268   -1.4667    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.6516   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.4825    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.1808    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.3182    3.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.4354    2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.6943    0.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0027    2.1527    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.5998    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223    1.6805    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.7226    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.4606    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.7078    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.3214    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.1010   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9515    2.4880   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.1850   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.4605   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.1688   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.0507   -2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    0.1326   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7336   -0.8042   -0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1898   -0.3591   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -0.7226    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109   -2.2167   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -3.1801   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -4.3998   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -2.7735    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.9107   -0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2381    1.9906   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.4185   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.6497   -2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584   -1.7246   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7924   -1.3817   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8184   -2.7762    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -0.0645   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    1.0801   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5142    0.3257   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -2.1867    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    0.0799   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.0607    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3703    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    1.6278    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.2135    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.9783    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    1.3140    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.0271    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.4442   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.2170   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.6523    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.0927   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.7048    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -0.4255    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.3639    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.4539   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    2.4685   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    2.7576    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.9020    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4042    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.6375    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -1.2115    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.3721    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3579    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.3660    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    2.9224   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    2.3939   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    3.1934    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -0.8729   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.4764   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.0517   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.1951   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932   -1.1931   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    0.2334   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243    0.3030    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9157    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -2.4759   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   -2.2691   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -2.6646    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.0367   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.1999   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    2.9286   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7680   -3.7586   -0.1847 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  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
  2 45  1  0
 45 46  2  0
 45 47  1  0
 19  8  1  0
 41 21  1  0
 19 12  1  0
 43 14  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  1
  9 61  1  0
  9 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 47 95  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      -9.482   0.123  -1.950  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.519  -1.004  -0.999  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.432  -1.375  -0.355  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.096  -0.659  -0.562  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.717  -0.129   0.769  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.478   0.660   0.928  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.403   1.061   2.393  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.259  -0.019   0.447  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.212  -0.353  -1.008  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.824   0.110  -1.481  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.701   0.421  -2.637  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.037   0.015  -0.279  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.927  -1.467   0.086  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.737   0.652  -0.198  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.098   0.483   0.988  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.959   0.181   2.112  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.514  -0.318   3.178  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.431   0.435   2.097  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.984   0.694   0.723  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.003   2.153   0.373  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.357   0.600   1.144  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.622   1.681   2.156  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.003  -0.723   1.555  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.439  -0.461   1.919  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.009   0.708   1.206  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.917   1.321   1.734  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.454   1.101  -0.139  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.951   2.488  -0.414  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.199   0.185  -1.127  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.592   0.461  -0.994  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.576  -0.169  -1.716  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.250  -1.051  -2.555  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.020   0.133  -1.563  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.734  -0.804  -0.625  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.190  -0.359  -0.585  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.234  -0.723   0.674  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.611  -2.217  -1.107  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.299  -3.180  -0.219  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.274  -4.400  -0.496  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.971  -2.773   0.915  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.986   0.911  -0.221  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.238   1.991  -0.934  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.123   1.419  -1.251  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.596   1.650  -2.371  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.758  -1.725  -0.758  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.792  -1.382  -1.363  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.818  -2.776   0.122  0.00  0.00           O+0
HETATM   48  H   UNK     0      -8.814  -0.065  -2.807  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.162   1.080  -1.457  0.00  0.00           H+0
HETATM   50  H   UNK     0     -10.514   0.326  -2.331  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.399  -2.187   0.347  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.448  -1.508  -0.907  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.306   0.080  -1.338  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.600  -1.061   1.434  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.600   0.370   1.272  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.630   1.628   0.381  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.153   0.214   3.059  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.849   1.978   2.578  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.471   1.314   2.677  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.152  -1.027   0.979  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.214  -1.444  -1.236  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.979   0.217  -1.534  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.236  -1.652   1.111  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.380  -2.093  -0.682  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.823  -1.705   0.059  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.909  -0.426   2.588  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.558   1.364   2.692  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.876   2.454  -0.243  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.104   2.469  -0.226  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.932   2.758   1.312  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.692   1.902   2.760  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.380   1.404   2.915  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.841   2.638   1.640  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.495  -1.212   2.378  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.951  -1.372   0.657  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.591  -0.358   3.007  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.017  -1.366   1.604  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.598   2.922  -1.365  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.071   2.394  -0.546  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.830   3.193   0.429  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.974  -0.873  -0.915  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.914   0.476  -2.155  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.503   0.052  -2.566  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.134   1.195  -1.259  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.893  -1.193  -0.541  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.437   0.233  -1.507  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.324   0.303   0.285  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.272  -0.916   0.725  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.556  -2.476  -1.252  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.104  -2.269  -2.120  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.538  -2.665   1.828  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.810  -0.037  -0.816  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.769   2.200  -1.878  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.158   2.929  -0.382  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.768  -3.759  -0.185  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    7    8   56                                             
CONECT    7    6   57   58   59                                             
CONECT    8    6    9   19   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   19                                             
CONECT   13   12   63   64   65                                             
CONECT   14   12   15   43                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   66   67                                             
CONECT   19   18   20    8   12                                             
CONECT   20   19   68   69   70                                             
CONECT   21   15   22   23   41                                             
CONECT   22   21   71   72   73                                             
CONECT   23   21   24   74   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   41                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   81   82                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   83   84                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34   85   86   87                                             
CONECT   36   34   88                                                       
CONECT   37   34   38   89   90                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   91                                                       
CONECT   41   27   42   21   92                                             
CONECT   42   41   43   93   94                                             
CONECT   43   42   44   14                                                  
CONECT   44   43                                                            
CONECT   45    2   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   95                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   47                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  196    0
END

RDKit          3D

95 98  0  0  0  0  0  0  0  0999 V2000
   -9.4825    0.1230   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5190   -1.0044   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -1.3755   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.6590   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169   -0.1293    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    0.6600    0.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4027    1.0609    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -0.0185    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2116   -0.3526   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.1103   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.4208   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.0152   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268   -1.4667    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.6516   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.4825    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.1808    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.3182    3.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.4354    2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.6943    0.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0027    2.1527    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.5998    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223    1.6805    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.7226    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.4606    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.7078    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.3214    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    1.1010   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9515    2.4880   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.1850   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.4605   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.1688   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.0507   -2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    0.1326   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7336   -0.8042   -0.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1898   -0.3591   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -0.7226    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109   -2.2167   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -3.1801   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -4.3998   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -2.7735    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.9107   -0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2381    1.9906   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.4185   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.6497   -2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584   -1.7246   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7924   -1.3817   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8184   -2.7762    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -0.0645   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    1.0801   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5142    0.3257   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -2.1867    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    0.0799   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.0607    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.3703    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    1.6278    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.2135    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    1.9783    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    1.3140    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.0271    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.4442   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.2170   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.6523    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.0927   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.7048    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -0.4255    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.3639    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.4539   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    2.4685   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    2.7576    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.9020    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    1.4042    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.6375    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -1.2115    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.3721    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3579    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.3660    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    2.9224   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    2.3939   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    3.1934    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -0.8729   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.4764   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.0517   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.1951   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932   -1.1931   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    0.2334   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243    0.3030    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.9157    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -2.4759   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   -2.2691   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -2.6646    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.0367   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.1999   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    2.9286   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7680   -3.7586   -0.1847 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  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
  2 45  1  0
 45 46  2  0
 45 47  1  0
 19  8  1  0
 41 21  1  0
 19 12  1  0
 43 14  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  1
  9 61  1  0
  9 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 47 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6R)-6-[(2S,6R,7R,11R,14R,15R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-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

C₃₆H₄₈O₁₁

Average Mass

656.7690 Da

Monoisotopic Mass

656.31966 Da

IUPAC Name

(2E,6R)-6-[(2S,6R,7R,11R,14R,15R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-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[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/C36H48O11/c1-19(9-8-10-20(2)31(44)45)21-13-26(40)36(7)30-22(37)14-24-33(4,29(30)23(38)15-35(21,36)6)12-11-25(39)34(24,5)18-47-28(43)17-32(3,46)16-27(41)42/h10,19,21,24,46H,8-9,11-18H2,1-7H3,(H,41,42)(H,44,45)/b20-10+/t19-,21-,24-,32+,33+,34+,35-,36+/m1/s1

InChI Key

UTHBIXXKXDUNGA-HNFDVGSYSA-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	3.75	ALOGPS
logP	4.1	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	69.35 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

NPA012322

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59000646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122182462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoleucoin L (NP0014596)

MOL for NP0014596 (Ganoleucoin L)

3D MOL for NP0014596 (Ganoleucoin L)

3D SDF for NP0014596 (Ganoleucoin L)

3D-SDF for NP0014596 (Ganoleucoin L)

PDB for NP0014596 (Ganoleucoin L)

3D PDB for NP0014596 (Ganoleucoin L)

SMILES for NP0014596 (Ganoleucoin L)

INCHI for NP0014596 (Ganoleucoin L)

Structure for NP0014596 (Ganoleucoin L)

3D Structure for NP0014596 (Ganoleucoin L)