NP-MRD: Showing NP-Card for Butyl ganoderate A (NP0008942)

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Record Information

Version

2.0

Created at

2020-12-09 06:25:39 UTC

Updated at

2021-07-15 17:01:51 UTC

NP-MRD ID

NP0008942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyl ganoderate A

Provided By

NPAtlas

Description

Butyl ganoderate A is found in Ganoderma lucidum. Butyl ganoderate A was first documented in 2010 (PMID: 20039640). Based on a literature review very few articles have been published on butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 93 96  0  0  0  0            999 V2000
   10.3963   -0.5189   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -1.2725    0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8768   -0.3590    1.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8239    0.6743    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5424    0.2285    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -0.4098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.7154   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -0.7914    0.5935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7763   -1.4912   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.4306    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1218    0.1017    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.0577    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.0784    1.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3711    1.8265    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3750    2.6241   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.2690   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6754    0.1849   -1.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6949    0.0256   -1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5388    0.7147   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6451   -1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0234    2.0181   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.1132   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    0.5584    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.6606    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    2.5484    1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.8328    1.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9418    0.8111    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9145   -0.4456    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504    0.2587    0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4075    0.1246    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    1.4271   -0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4152    0.9948   -0.4909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7895   -0.2973    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.3926    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -1.4702   -0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5050   -2.0281   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.5597    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9399   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4565   -1.9645   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2808   -1.4347   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3310   -2.4213   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    0.3732   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645   -1.1504   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4445   -0.1745   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -2.0641    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -1.8840    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985    0.1015    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7447   -1.0282    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    1.4000    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    1.3009    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -1.4959    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.3912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8120   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.7854   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.8266    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.1743    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.8498    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.6703    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    2.6701    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    3.0857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.0170   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    3.4528   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.1334   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8050   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.5193   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0113   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.5858   -3.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.2814   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    2.8395   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.0414   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.8607    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.5918    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.1572    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.8650    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2071    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    1.1317    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206   -0.5433    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.2467    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    2.2512    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.8175   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.8068   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    1.7756   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -1.6510   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -3.1358   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7483   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -2.3552    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -3.5484    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -2.7979    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6301   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -2.9713   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -1.9512    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3760   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -3.1266   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   10.3963   -0.5189   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -1.2725    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -0.3590    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    0.6743    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    0.2285    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -0.4098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.7154   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -0.7914    0.5935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7763   -1.4912   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.4306    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.1017    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1239    1.0784    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.8265    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3750    2.6241   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.2690   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6754    0.1849   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6895    0.6451   -1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120303D          

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M  END
> <DATABASE_ID>
NP0008942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(O[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1

> <INCHI_KEY>
WQMDPDQGTLRSTR-NSIFHFCWSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7749719265554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.773174974999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879207764573128

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.266487992276957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9669066308380962

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
157.57200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   10.3963   -0.5189   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -1.2725    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -0.3590    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    0.6743    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    0.2285    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -0.4098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.7154   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -0.7914    0.5935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7763   -1.4912   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.4306    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.1017    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.0577    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.0784    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.8265    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3750    2.6241   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.2690   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6754    0.1849   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.0256   -1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5388    0.7147   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6451   -1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0234    2.0181   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.1132   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    0.5584    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.6606    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    2.5484    1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.8328    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.8111    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9145   -0.4456    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504    0.2587    0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4075    0.1246    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    1.4271   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152    0.9948   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.2973    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.3926    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -1.4702   -0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5050   -2.0281   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.5597    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9399   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4565   -1.9645   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.4347   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3310   -2.4213   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    0.3732   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645   -1.1504   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4445   -0.1745   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -2.0641    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -1.8840    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985    0.1015    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7447   -1.0282    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    1.4000    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    1.3009    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -1.4959    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.3912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8120   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.7854   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.8266    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.1743    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.8498    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.6703    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    2.6701    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    3.0857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.0170   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    3.4528   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.1334   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8050   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.5193   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0113   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.5858   -3.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.2814   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    2.8395   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.0414   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.8607    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.5918    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.1572    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.8650    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2071    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    1.1317    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206   -0.5433    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.2467    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    2.2512    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.8175   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.8068   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    1.7756   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -1.6510   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -3.1358   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7483   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -2.3552    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -3.5484    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -2.7979    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6301   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -2.9713   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -1.9512    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3760   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -3.1266   -1.7661 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 23 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 27 16  1  0
 38 29  1  0
 27 20  1  0
 40 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  0
 17 65  1  0
 18 66  1  6
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  6
 41 93  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      10.396  -0.519  -0.972  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.047  -1.272   0.288  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.877  -0.359   1.435  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.824   0.674   1.371  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.542   0.229   1.282  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.777  -0.410   0.380  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.271  -0.715  -0.723  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.353  -0.791   0.594  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.776  -1.491  -0.599  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.553   0.431   1.001  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.122   0.102   1.226  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.798  -1.058   1.061  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.124   1.078   1.625  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.371   1.827   0.630  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.375   2.624  -0.228  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.370   1.269  -0.240  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.675   0.185  -1.199  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.695   0.026  -1.900  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.539   0.715  -3.131  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.690   0.645  -1.006  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.023   2.018  -1.579  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.904  -0.113  -0.684  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.728   0.558   0.147  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.139   1.661   0.910  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.880   2.548   1.427  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.680   1.833   1.140  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.942   0.811   0.334  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.915  -0.446   1.117  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.150   0.259   0.326  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.407   0.125   1.806  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.019   1.427  -0.158  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.415   0.995  -0.491  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.790  -0.297   0.178  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.724  -0.393   0.942  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.910  -1.470  -0.175  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.505  -2.028  -1.476  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.972  -2.560   0.836  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.555  -0.940  -0.463  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.457  -1.964  -0.313  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.281  -1.435  -1.151  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.331  -2.421  -1.106  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.754   0.373  -1.062  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.264  -1.150  -1.882  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.444  -0.175  -0.894  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.301  -2.064   0.170  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.007  -1.884   0.522  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.899   0.102   1.662  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.745  -1.028   2.354  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.041   1.400   0.510  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.888   1.301   2.324  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.291  -1.496   1.474  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.172  -2.391  -0.289  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.558  -1.812  -1.313  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.092  -0.785  -1.123  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.041   0.827   1.914  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.588   1.174   0.163  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.693   1.850   2.241  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.412   0.670   2.408  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.862   2.670   1.213  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.155   3.086   0.375  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.724   2.017  -1.081  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.775   3.453  -0.684  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.033   2.133  -0.921  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.884  -0.805  -0.819  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.457   0.519  -1.897  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.866  -1.011  -2.208  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.337   0.586  -3.709  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.401   2.281  -2.459  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.928   2.840  -0.876  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.078   2.041  -1.954  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.321   2.861   1.052  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.541   1.592   2.239  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.812  -0.157   2.208  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.966  -0.865   1.108  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.197  -1.207   0.847  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.598   1.132   2.235  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.221  -0.543   2.069  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.488  -0.247   2.344  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.037   2.251   0.580  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.536   1.817  -1.075  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.526   0.807  -1.586  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.178   1.776  -0.242  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.941  -1.651  -2.358  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.462  -3.136  -1.490  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.573  -1.748  -1.577  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.731  -2.355   1.630  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.296  -3.548   0.395  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.965  -2.798   1.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.533  -0.630  -1.550  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.744  -2.971  -0.620  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.138  -1.951   0.753  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.694  -1.376  -2.196  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.578  -3.127  -1.766  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   51                                             
CONECT    9    8   52   53   54                                             
CONECT   10    8   11   55   56                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   57   58                                             
CONECT   14   13   15   16   59                                             
CONECT   15   14   60   61   62                                             
CONECT   16   14   17   27   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   19   20   66                                             
CONECT   19   18   67                                                       
CONECT   20   18   21   22   27                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23   40                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   71   72                                             
CONECT   27   26   28   16   20                                             
CONECT   28   27   73   74   75                                             
CONECT   29   23   30   31   38                                             
CONECT   30   29   76   77   78                                             
CONECT   31   29   32   79   80                                             
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35   83   84   85                                             
CONECT   37   35   86   87   88                                             
CONECT   38   35   39   29   89                                             
CONECT   39   38   40   90   91                                             
CONECT   40   39   41   22   92                                             
CONECT   41   40   93                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
   10.3963   -0.5189   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -1.2725    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -0.3590    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    0.6743    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    0.2285    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -0.4098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.7154   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -0.7914    0.5935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7763   -1.4912   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.4306    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.1017    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.0577    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.0784    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.8265    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3750    2.6241   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.2690   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6754    0.1849   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.0256   -1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5388    0.7147   -3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6451   -1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0234    2.0181   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.1132   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    0.5584    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.6606    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    2.5484    1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.8328    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.8111    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9145   -0.4456    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504    0.2587    0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4075    0.1246    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    1.4271   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152    0.9948   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895   -0.2973    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238   -0.3926    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -1.4702   -0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5050   -2.0281   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716   -2.5597    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.9399   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4565   -1.9645   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.4347   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3310   -2.4213   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    0.3732   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645   -1.1504   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4445   -0.1745   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -2.0641    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -1.8840    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985    0.1015    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7447   -1.0282    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    1.4000    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    1.3009    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -1.4959    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.3912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8120   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.7854   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.8266    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.1743    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.8498    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.6703    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    2.6701    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    3.0857    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    2.0170   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    3.4528   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.1334   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8050   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    0.5193   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0113   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.5858   -3.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.2814   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    2.8395   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.0414   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    2.8607    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.5918    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.1572    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.8650    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2071    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    1.1317    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206   -0.5433    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.2467    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    2.2512    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.8175   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    0.8068   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    1.7756   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -1.6510   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618   -3.1358   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7483   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -2.3552    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964   -3.5484    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -2.7979    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.6301   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -2.9713   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -1.9512    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -1.3760   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -3.1266   -1.7661 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 23 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 27 16  1  0
 38 29  1  0
 27 20  1  0
 40 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  0
 17 65  1  0
 18 66  1  6
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  6
 41 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid	Generator
Butyl ganoderic acid a	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

Traditional Name

butyl (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1

InChI Key

WQMDPDQGTLRSTR-NSIFHFCWSA-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 lucidum	NPAtlas	20039640

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	4.25	ALOGPS
logP	4.77	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.57 m³·mol⁻¹	ChemAxon
Polarizability	65.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005537

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25054561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee I, Seo J, Kim J, Kim H, Youn U, Lee J, Jung H, Na M, Hattori M, Min B, Bae K: Lanostane triterpenes from the fruiting bodies of Ganoderma lucidum and their inhibitory effects on adipocyte differentiation in 3T3-L1 Cells. J Nat Prod. 2010 Feb 26;73(2):172-6. doi: 10.1021/np900578h. [PubMed:20039640 ]

Showing NP-Card for Butyl ganoderate A (NP0008942)

MOL for NP0008942 (Butyl ganoderate A)

3D MOL for NP0008942 (Butyl ganoderate A)

3D SDF for NP0008942 (Butyl ganoderate A)

3D-SDF for NP0008942 (Butyl ganoderate A)

PDB for NP0008942 (Butyl ganoderate A)

3D PDB for NP0008942 (Butyl ganoderate A)

SMILES for NP0008942 (Butyl ganoderate A)

INCHI for NP0008942 (Butyl ganoderate A)

Structure for NP0008942 (Butyl ganoderate A)

3D Structure for NP0008942 (Butyl ganoderate A)