NP-MRD: Showing NP-Card for Ganorbiformin F (NP0011385)

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Record Information

Version

1.0

Created at

2021-01-05 21:05:50 UTC

Updated at

2021-07-15 17:08:47 UTC

NP-MRD ID

NP0011385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganorbiformin F

Provided By

NPAtlas

Description

Ganorbiformin F is found in Ganoderma and Ganoderma orbiforme. It was first documented in 2013 (PMID: 23280041). Based on a literature review very few articles have been published on Ganorbiformin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

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M  END

     RDKit          3D

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    0.1322   -2.4300    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -2.6418   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.3627    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -1.4347    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.6371    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.8475   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    1.1679   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0690   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1807   -0.2107   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -0.3742    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.0813    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    2.2291    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840    0.4791    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.5987    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945    1.7625    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    4.1021    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -4.4725    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -4.5838   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929   -4.4412   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.5152   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4337   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.9063   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0385   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.5039   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.4707   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    1.2074   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
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 38 39  1  0
 16  3  1  0
 36 17  1  0
 13  5  1  0
 39 15  1  0
  1 40  1  0
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  3 43  1  6
  4 44  1  0
  4 45  1  0
  5 46  1  1
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  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
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 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 18 60  1  0
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 20 65  1  0
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 23 69  1  0
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 31 79  1  0
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 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
M  END


  Mrv1652307012121543D          

 89 92  0  0  0  0            999 V2000
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    2.4527   -2.6603    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -1.6579   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1294   -1.0754    0.5688 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2034    0.3952    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5264    0.9550    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7110    0.1130    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    1.0487    2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    2.3187    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    3.1969    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.6051   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8981    2.2483   -1.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6761    0.7755   -0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2922   -0.0084   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.4820   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5863   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.6046    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4638    0.8426    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -0.8817    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 21 36  1  0  0  0  0
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 36 38  1  0  0  0  0
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 16  3  1  0  0  0  0
 36 17  1  0  0  0  0
 13  5  1  0  0  0  0
 39 15  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  1  0  0  0
  7 47  1  0  0  0  0
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 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
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 14 59  1  0  0  0  0
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 20 65  1  0  0  0  0
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 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])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])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-26H,11-18H2,1-9H3,(H,36,37)/b19-10+/t20-,22+,24-,25+,26-,31+,32+,33-/m0/s1

> <INCHI_KEY>
LKKZTONQXUTYEZ-WRTRJBSLSA-N

> <FORMULA>
C33H50O6

> <MOLECULAR_WEIGHT>
542.757

> <EXACT_MASS>
542.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.647708485356375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,14R,15R)-9-methoxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.006568875666668

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.68930585993789

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562921927538425

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1514065973177505

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
152.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,14R,15R)-9-methoxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[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

 89 92  0  0  0  0  0  0  0  0999 V2000
    2.5055   -3.9265    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.6603    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -1.6579   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1294   -1.0754    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    0.3952    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5264    0.9550    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7110    0.1130    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    1.0487    2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    2.3187    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    3.1969    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.6051   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.2483   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.7755   -0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2922   -0.0084   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.4820   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5863   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.6046    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3990    0.2309    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.9308    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -1.5443    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.2247    0.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0824   -0.0994   -0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2936    1.2202   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -0.5427   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6670    0.1076    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    1.5448    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644    2.0560    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    1.1828    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    3.4877    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    4.2258    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990    4.0783    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.9467   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424   -2.6161   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -4.1029   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.9460   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.1000   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4337   -1.0361   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.2571   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.3914   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -4.6359    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -4.0572   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285   -4.2158   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -2.1424   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -1.6455    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.2844    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.8426    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -0.8817    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.6484    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.1230   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    1.2579    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    1.8673    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    0.0522    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    3.6929   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    2.0488   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    2.8846   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.3960   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.8330   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.4445   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.6250   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    1.3318    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.0723    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -0.0126    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.4300    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -2.6418   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.3627    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -1.4347    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.6371    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.8475   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    1.1679   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0690   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.4676   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.2107   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -0.3742    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.0813    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    2.2291    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3840    0.4791    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    0.5987    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945    1.7625    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    4.1021    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -4.4725    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -4.5838   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6884   -0.5152   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4248    2.0385   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.5039   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.4707   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    1.2074   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
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  9 10  2  0
  9 11  1  0
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 21 36  1  0
 36 37  1  6
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 39 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.506  -3.926   0.309  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.453  -2.660   0.838  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.837  -1.658  -0.027  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.129  -1.075   0.569  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.203   0.395   0.395  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.526   0.955   0.739  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.711   0.113   0.332  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.594   1.049   2.271  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.755   2.319   0.224  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.253   3.197   0.884  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.348   2.605  -1.169  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.898   2.248  -1.284  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.676   0.776  -0.968  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.292  -0.008  -2.088  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.214   0.482  -0.895  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.817  -0.586  -0.209  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.447  -0.605   0.299  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.399   0.231   1.544  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.163  -1.931   0.579  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.653  -1.544   0.689  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.816  -0.225   0.016  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.082  -0.099  -0.744  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.294   1.220  -1.440  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.319  -0.543  -0.039  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.667   0.108   1.241  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.885   1.545   1.167  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.064   2.056   1.455  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.185   1.183   1.857  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.264   3.488   1.376  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.321   4.226   1.037  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.499   4.078   1.672  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.471  -1.947  -0.028  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.442  -2.616  -0.718  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.490  -4.103  -0.618  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.238  -1.946  -1.395  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.549  -0.100  -0.764  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.434  -1.036  -1.922  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.149   1.257  -1.186  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.286   1.391  -1.585  0.00  0.00           C+0
HETATM   40  H   UNK     0       2.166  -4.636   1.101  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.818  -4.057  -0.548  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.529  -4.216  -0.027  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.083  -2.142  -1.001  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.963  -1.646   0.131  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.178  -1.284   1.677  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.464   0.843   1.129  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.734  -0.882   0.782  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.616   0.648   0.751  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.880   0.123  -0.769  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.569   1.258   2.637  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.276   1.867   2.542  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.936   0.052   2.656  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.437   3.693  -1.410  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.003   2.049  -1.867  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.350   2.885  -0.548  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.542   2.396  -2.322  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.931  -0.833  -1.786  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.470  -0.445  -2.729  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.880   0.625  -2.798  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.469   1.332   1.331  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.464   0.072   2.179  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.306  -0.013   2.135  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.132  -2.430   1.494  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.067  -2.642  -0.285  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.273  -2.363   0.267  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.848  -1.435   1.777  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.805   0.637   0.751  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.008  -0.848  -1.628  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.137   1.168  -2.543  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.747   2.069  -0.989  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.380   1.468  -1.338  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.181  -0.211  -0.736  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.625  -0.374   1.590  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.954  -0.081   2.070  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.099   2.229   0.893  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.384   0.479   1.002  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.953   0.599   2.793  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.095   1.763   2.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.157   4.102   0.887  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.288  -4.473   0.389  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.747  -4.584  -1.297  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.493  -4.441  -0.994  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.688  -0.515  -2.892  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.591  -1.434  -2.081  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.107  -1.906  -1.879  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.425   2.038  -0.448  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.744   1.504  -2.117  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.573   2.471  -1.459  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.415   1.207  -2.690  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   16   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   13   46                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   47   48   49                                             
CONECT    8    6   50   51   52                                             
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   15    5                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   16   39                                                  
CONECT   16   15   17    3                                                  
CONECT   17   16   18   19   36                                             
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   63   64                                             
CONECT   20   19   21   65   66                                             
CONECT   21   20   22   36   67                                             
CONECT   22   21   23   24   68                                             
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   32   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   75                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   76   77   78                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   79                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   80   81   82                                             
CONECT   35   33                                                            
CONECT   36   21   37   38   17                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   39   86   87                                             
CONECT   39   38   15   88   89                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   31                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
    2.5055   -3.9265    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.6603    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1294   -1.0754    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    0.3952    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2863    1.3914   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8802    0.6250   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    1.3318    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1322   -2.4300    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0
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  7 48  1  0
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 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5S,6S)-5-(Acetyloxy)-6-[(2S,7R,9R,11R,14R,15R)-9-methoxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₃H₅₀O₆

Average Mass

542.7570 Da

Monoisotopic Mass

542.36074 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,14R,15R)-9-methoxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,9R,11R,14R,15R)-9-methoxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)[C@H](CC=C(C)C(O)=O)OC(C)=O)[C@@]1(C)CC2

InChI Identifier

InChI=1S/C33H50O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-26H,11-18H2,1-9H3,(H,36,37)/t20-,22+,24-,25+,26-,31+,32+,33-/m0/s1

InChI Key

LKKZTONQXUTYEZ-WRTRJBSLSA-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	NPAtlas	23280041
Ganoderma orbiforme	LOTUS Database	35616633

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	6.13	ALOGPS
logP	6.01	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.45 m³·mol⁻¹	ChemAxon
Polarizability	62.65 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

NPA008200

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Kongthong S, Srichomthong K, Choeyklin R: Lanostane triterpenes from cultures of the Basidiomycete Ganoderma orbiforme BCC 22324. Phytochemistry. 2013 Mar;87:133-9. doi: 10.1016/j.phytochem.2012.11.022. Epub 2012 Dec 29. [PubMed:23280041 ]

Showing NP-Card for Ganorbiformin F (NP0011385)

MOL for NP0011385 (Ganorbiformin F)

3D MOL for NP0011385 (Ganorbiformin F)

3D SDF for NP0011385 (Ganorbiformin F)

3D-SDF for NP0011385 (Ganorbiformin F)

PDB for NP0011385 (Ganorbiformin F)

3D PDB for NP0011385 (Ganorbiformin F)

SMILES for NP0011385 (Ganorbiformin F)

INCHI for NP0011385 (Ganorbiformin F)

Structure for NP0011385 (Ganorbiformin F)

3D Structure for NP0011385 (Ganorbiformin F)