NP-MRD: Showing NP-Card for Ganoleucoin J (NP0014594)

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Record Information

Version

2.0

Created at

2021-01-05 23:43:11 UTC

Updated at

2021-07-15 17:17:42 UTC

NP-MRD ID

NP0014594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoleucoin J

Provided By

NPAtlas

Description

Ganoleucoin J is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on (6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[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          

103106  0  0  0  0            999 V2000
   -4.7698   -0.9392    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.1117    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    1.1298    3.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.6690    2.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.1676    1.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0451   -0.0903    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.5158    3.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.1509    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.0454   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.4869   -1.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2585    1.8354   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.4536   -1.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3216    0.0382    0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4011    0.5866    1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3285    2.0718    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.0172    2.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1763    0.3041    3.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0762   -0.2481    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -0.9650    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.1199    0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3811    1.4537    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.9632   -0.1645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8345   -1.1433   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -0.4476   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.6152   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   -0.8584   -0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2825    0.1259   -0.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1137    1.5143   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -0.2695   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345    0.2129   -2.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5487   -1.0705   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337   -2.1125   -2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -1.1777   -4.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.8162   -0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4383   -2.1219    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.1877   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2199   -2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.5688   -1.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8866   -0.8282   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1853   -0.1403   -0.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7509    0.6684    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -1.2651   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4943   -0.9243   -1.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3508   -0.1759   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    1.0086   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405    1.5601   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    1.7254    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9655    1.2749    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2404    2.9669   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.0072    0.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7464    1.3031   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -1.9697    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -0.5184    4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.9001    5.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.2446    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.0591   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    2.2666   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.3553   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    1.3746   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.0823    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    2.3010    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    2.4759    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.6465    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.4873    3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.0749    2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.1946    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    1.3557    3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    2.2973    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    1.7175   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    1.6538    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -0.9048   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.9608    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -0.7601    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -1.8996   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    2.1889   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932    2.0014   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    1.4819    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211    0.2901   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330    0.9275   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    0.6158   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -0.3911   -5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1660    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -2.2749    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -3.0184   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -1.1765   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -2.6676   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -1.6081    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    0.4259   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    0.1087    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    1.1361    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.5418    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -1.9602   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.9725   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744   -1.8696   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349   -0.3432   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -0.5536    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834    0.9128   -3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472    1.7061   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1041    2.5132   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    3.7426   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.0393   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7293    1.7534   -0.8220 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 31 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 14  8  1  0  0  0  0
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  1 52  1  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -3.9611   -0.1117    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2278   -0.6690    2.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0332   -1.1877   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107073D          

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 14  8  1  0  0  0  0
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 51103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014594

> <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])(OC(=O)C([H])([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])[C@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,23+,24-,32+,34+,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
IOWUVXAOWFISEL-PKNWOKOSSA-N

> <FORMULA>
C38H52O13

> <MOLECULAR_WEIGHT>
716.821

> <EXACT_MASS>
716.340791734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.150347987886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.2579407126666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.55218674403503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783318390663563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008391499559086

> <JCHEM_POLAR_SURFACE_AREA>
218.86999999999995

> <JCHEM_REFRACTIVITY>
181.25140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[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

103106  0  0  0  0  0  0  0  0999 V2000
   -4.7698   -0.9392    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.1117    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4926    0.1676    1.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0451   -0.0903    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.5158    3.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.1509    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.0454   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.4869   -1.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2585    1.8354   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3216    0.0382    0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3285    2.0718    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.0172    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  1
 40 88  1  6
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 49100  1  0
 51101  1  0
 51102  1  0
 51103  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      -4.770  -0.939   4.390  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.961  -0.112   3.447  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.987   1.130   3.652  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.228  -0.669   2.413  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.493   0.168   1.564  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.045  -0.090   1.911  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.796  -0.516   3.038  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.024   0.151   0.960  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.311  -0.045  -0.331  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.534   0.487  -1.385  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.259   1.835  -1.719  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.018   0.454  -1.056  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.322   0.038   0.353  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.401   0.587   1.372  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.329   2.072   1.522  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.730   0.017   2.725  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.176   0.304   3.076  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.076  -0.248   2.054  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.985  -0.965   2.402  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.805   0.120   0.617  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.381   1.454   0.285  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.512  -0.963  -0.165  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.835  -1.143  -0.087  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.900  -0.448  -0.491  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.734   0.615  -1.097  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.324  -0.858  -0.265  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.283   0.126  -0.877  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.114   1.514  -0.294  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.602  -0.270  -0.550  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.235   0.213  -2.365  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.549  -1.071  -3.046  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.834  -2.112  -2.407  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.542  -1.178  -4.430  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.566  -0.816  -0.438  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.438  -2.122   0.366  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.033  -1.188  -1.747  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.492  -1.220  -2.809  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.465  -1.569  -1.527  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.887  -0.828  -0.277  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.185  -0.140  -0.662  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.751   0.668   0.458  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.135  -1.265  -0.977  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.494  -0.924  -1.429  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.351  -0.176  -0.519  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.845   1.009  -0.920  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.540   1.560  -2.248  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.695   1.725   0.019  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.966   1.275   1.156  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.240   2.967  -0.342  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.751  -0.007   0.098  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.746   1.303  -0.656  0.00  0.00           C+0
HETATM   52  H   UNK     0      -4.909  -1.970   4.020  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.785  -0.518   4.542  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.254  -0.900   5.368  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.619   1.245   1.797  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.324  -0.059  -2.334  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.040   2.267  -2.115  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.404  -0.355  -1.738  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.532   1.375  -1.393  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.116  -1.082   0.369  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.295   2.301   1.930  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.985   2.476   2.320  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.377   2.647   0.584  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.167   0.487   3.559  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.586  -1.075   2.760  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.325  -0.195   4.081  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.399   1.356   3.249  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.710   2.297   0.685  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.405   1.718  -0.784  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.322   1.654   0.848  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.120  -0.905  -1.228  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.044  -1.961   0.165  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.464  -0.760   0.849  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.515  -1.900  -0.520  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.573   2.189  -1.007  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.093   2.001  -0.116  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.470   1.482   0.615  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.221   0.290  -1.118  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.033   0.928  -2.736  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.303   0.616  -2.792  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.409  -0.391  -5.053  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.413  -2.166   0.794  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.247  -2.275   1.073  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.485  -3.018  -0.325  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.995  -1.177  -2.443  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.602  -2.668  -1.444  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.185  -1.608   0.470  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.044   0.426  -1.603  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.482   0.109   1.061  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.960   1.136   1.098  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.275   1.542   0.022  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.700  -1.960  -1.759  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.204  -1.972  -0.078  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.074  -1.870  -1.688  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.435  -0.343  -2.409  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.620  -0.554   0.477  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.883   0.913  -3.088  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.447   1.706  -2.321  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.104   2.513  -2.370  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.607   3.743  -0.392  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.129   2.039  -0.125  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.373   1.076  -1.697  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.729   1.753  -0.822  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50   55                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   12   56                                             
CONECT   11   10   57                                                       
CONECT   12   10   13   58   59                                             
CONECT   13   12   14   20   60                                             
CONECT   14   13   15   16    8                                             
CONECT   15   14   61   62   63                                             
CONECT   16   14   17   64   65                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   13                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23   71   72                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   73   74                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   78                                                       
CONECT   30   27   31   79   80                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   81                                                       
CONECT   34    9   35   36   50                                             
CONECT   35   34   82   83   84                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   85   86                                             
CONECT   39   38   40   50   87                                             
CONECT   40   39   41   42   88                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   43   92   93                                             
CONECT   43   42   44   94   95                                             
CONECT   44   43   45   96                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   97   98   99                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  100                                                       
CONECT   50   39   51    5   34                                             
CONECT   51   50  101  102  103                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   49                                                            
CONECT  101   51                                                            
CONECT  102   51                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -4.7698   -0.9392    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -0.1117    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    1.1298    3.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.6690    2.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.1676    1.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0451   -0.0903    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.5158    3.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.1509    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.0454   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.4869   -1.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2585    1.8354   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.4536   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    0.0382    0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4011    0.5866    1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3285    2.0718    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.0172    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.3041    3.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -0.2481    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -0.9650    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.1199    0.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3811    1.4537    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.9632   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345   -1.1433   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -0.4476   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.6152   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   -0.8584   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825    0.1259   -0.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1137    1.5143   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -0.2695   -0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345    0.2129   -2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   -1.0705   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337   -2.1125   -2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -1.1777   -4.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.8162   -0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4383   -2.1219    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.1877   -1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.2199   -2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.5688   -1.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.8282   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1853   -0.1403   -0.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7509    0.6684    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -1.2651   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943   -0.9243   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508   -0.1759   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    1.0086   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405    1.5601   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    1.7254    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9655    1.2749    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2404    2.9669   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.0072    0.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9946   -1.1765   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4818    0.1087    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    1.1361    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.5418    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2043   -1.9725   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744   -1.8696   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349   -0.3432   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201   -0.5536    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8834    0.9128   -3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4472    1.7061   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₃₈H₅₂O₁₃

Average Mass

716.8210 Da

Monoisotopic Mass

716.34079 Da

IUPAC Name

(2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-9-hydroxy-2,6,11,15-tetramethyl-5,12,17-trioxotetracyclo[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](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22-24,32,40,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,23+,24-,32+,34+,35+,36+,37+,38+/m1/s1

InChI Key

IOWUVXAOWFISEL-PKNWOKOSSA-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	3.16	ALOGPS
logP	3.26	ChemAxon
logS	-5.1	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	218.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.25 m³·mol⁻¹	ChemAxon
Polarizability	76.15 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

NPA011591

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59000160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122182460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoleucoin J (NP0014594)

MOL for NP0014594 (Ganoleucoin J)

3D MOL for NP0014594 (Ganoleucoin J)

3D SDF for NP0014594 (Ganoleucoin J)

3D-SDF for NP0014594 (Ganoleucoin J)

PDB for NP0014594 (Ganoleucoin J)

3D PDB for NP0014594 (Ganoleucoin J)

SMILES for NP0014594 (Ganoleucoin J)

INCHI for NP0014594 (Ganoleucoin J)

Structure for NP0014594 (Ganoleucoin J)

3D Structure for NP0014594 (Ganoleucoin J)