NP-MRD: Showing NP-Card for Ganoboninketal A (NP0013128)

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Record Information

Version

2.0

Created at

2021-01-05 22:35:13 UTC

Updated at

2021-07-15 17:13:39 UTC

NP-MRD ID

NP0013128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoboninketal A

Provided By

NPAtlas

Description

Ganoboninketal A is found in Ganoderma boninense. Based on a literature review very few articles have been published on Ganoboninketal A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042106553D          

 85 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.9837    1.7743   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.5574   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.8860   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.6746   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.6431   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    2.1946   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0910   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.2455   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.3423    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.4221    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.7070    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    2.4384    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    1.3794   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.8536    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    1.8059    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    4.7479   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844    5.6093    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    5.6752    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 12 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 32  4  1  0
 30 11  1  0
 27 16  1  0
 30 16  1  0
 26 19  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  6
  5 46  1  0
  5 47  1  0
  6 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
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 21 60  1  0
 22 61  1  0
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 27 68  1  6
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 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
M  END

  Mrv1652307042106553D          

 85 89  0  0  0  0            999 V2000
   -3.1233   -2.8303    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -1.6677    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.2203    2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.9995    0.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9496   -2.0135    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3284   -1.4395   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6328   -2.4006   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9257   -3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -3.9649   -3.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -2.4992   -3.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.2587   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.4747    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.5230    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    2.5073    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.5194    0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7661    0.3600   -0.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9173   -0.8493    0.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7240   -0.6233    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.6035    1.3105 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8259   -0.5853    2.6124 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4256    0.6588    3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.7659    0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6591   -1.1699   -0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2704    0.2500   -0.7375 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3294    1.1125   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.5549    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.6470   -1.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6359    0.1024   -2.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3023   -0.6486   -2.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    0.2180   -1.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3399    1.5419   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.3288    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1509    0.5525    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    1.4717    0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5263    1.6627    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1586    2.8884    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    2.9252   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    3.8825    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    5.0426    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.3157    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -3.3544    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -1.1788    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.9888    3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7430   -0.9485   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.0553    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.9350   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.1627   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -4.5929   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0514   -1.7827   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.5247   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5904    1.9910   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.7743   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.5574   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.8860   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.6746   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1933    2.1946   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0910   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.2455   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6914    1.4221    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6205    2.4384    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9673    4.7479   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4197    5.6752    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  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
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 29 30  1  0  0  0  0
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 32  4  1  0  0  0  0
 30 11  1  0  0  0  0
 27 16  1  0  0  0  0
 30 16  1  0  0  0  0
 26 19  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  6  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 20 56  1  0  0  0  0
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 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
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 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  6  0  0  0
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 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C2=C(C(=O)C([H])([H])[C@]34C([H])([H])O[C@@]5(O[C@@](C([H])([H])[H])(C([H])([H])C5([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]24C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O7/c1-9-32-15-14-30(7,39-32)24-10-13-29(6)27-23(38-20(4)33)16-21(19(2)3)28(5,12-11-25(35)36-8)26(27)22(34)17-31(24,29)18-37-32/h21,23-24H,2,9-18H2,1,3-8H3/t21-,23-,24+,28-,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
ZYNKTKAKQHBMHK-ARJQYETKSA-N

> <FORMULA>
C32H46O7

> <MOLECULAR_WEIGHT>
542.713

> <EXACT_MASS>
542.324353821

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.92151114212305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-(acetyloxy)-17-ethyl-1,5,10-trimethyl-12-oxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.378952144999998

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560905286349392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054946463309704

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
146.9251

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-(acetyloxy)-17-ethyl-1,5,10-trimethyl-12-oxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -3.1233   -2.8303    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -1.6677    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.2203    2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.9995    0.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9496   -2.0135    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.4395   -1.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6328   -2.4006   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.9257   -3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -3.9649   -3.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -2.4992   -3.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.2587   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.4747    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.5230    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    2.5073    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7661    0.3600   -0.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7240   -0.6233    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.6035    1.3105 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8259   -0.5853    2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    0.6588    3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.7659    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -1.1699   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3294    1.1125   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.5549    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.6470   -1.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6359    0.1024   -2.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.6486   -2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.2180   -1.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3399    1.5419   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.3288    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1509    0.5525    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    1.4717    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    1.6627    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586    2.8884    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    2.9252   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    3.8825    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    5.0426    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.3157    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -3.3544    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -1.1788    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.9888    3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.2740    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.9485   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.0553    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -2.9350   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.1627   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -4.5929   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -4.5292   -4.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -3.4737   -4.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    2.4536   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.5510    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.7768   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.0317    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.5180    3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.4567    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.5250    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.7485    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    0.6987    4.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -2.1007    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -2.6710    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.2543   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -1.7827   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.5247   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    1.5366   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    1.9910   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.7743   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.5574   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.8860   -3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.6746   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.6431   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    2.1946   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0910   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.2455   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.3423    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.4221    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.7070    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    2.4384    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    1.3794   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.8536    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    1.8059    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    4.7479   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844    5.6093    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    5.6752    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 12 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 32  4  1  0
 30 11  1  0
 27 16  1  0
 30 16  1  0
 26 19  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  6
  5 46  1  0
  5 47  1  0
  6 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  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      -3.123  -2.830   2.205  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.632  -1.668   1.759  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.858  -1.220   2.443  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.981  -1.000   0.622  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.950  -2.014   0.081  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.328  -1.440  -1.184  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.633  -2.401  -1.909  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.973  -2.926  -3.139  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.092  -3.965  -3.777  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.026  -2.499  -3.674  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.558  -0.259  -0.783  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.990   0.475   0.217  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.104   1.523   0.714  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.542   2.507   1.374  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.387   1.519   0.480  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.766   0.360  -0.403  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.917  -0.849   0.449  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.724  -0.623   1.563  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.066  -0.604   1.311  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.826  -0.585   2.612  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.426   0.659   3.373  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.581  -1.766   0.506  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.659  -1.170  -0.884  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.270   0.250  -0.738  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.329   1.113  -1.447  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.355   0.555   0.596  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.957   0.647  -1.277  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.636   0.102  -2.639  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.302  -0.649  -2.435  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.670   0.218  -1.422  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.340   1.542  -2.093  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.375   0.329   0.836  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.151   0.553   2.321  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.191   1.472   0.305  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.526   1.663   0.880  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.159   2.888   0.233  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.179   2.925  -1.015  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.668   3.882   1.012  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.255   5.043   0.447  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.251  -3.316   1.842  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.645  -3.354   3.029  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.669  -1.179   1.682  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.177  -1.989   3.213  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.753  -0.274   2.963  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.743  -0.949  -0.234  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.179  -2.055   0.871  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.500  -2.935  -0.105  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.224  -1.163  -1.820  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.320  -4.593  -2.969  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.730  -4.529  -4.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.692  -3.474  -4.398  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.590   2.454  -0.111  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.951   1.551   1.431  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.189  -1.777  -0.059  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.894  -1.032   0.899  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.647  -1.518   3.185  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.926  -0.457   2.389  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.808   1.525   2.755  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.334   0.749   3.353  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.888   0.699   4.380  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.591  -2.101   0.867  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.932  -2.671   0.557  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.738  -1.254  -1.214  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.051  -1.783  -1.539  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.208   0.525  -1.709  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.928   1.537  -2.396  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.590   1.991  -0.822  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.984   1.774  -1.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.392  -0.557  -3.079  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.405   0.886  -3.396  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.542  -1.675  -2.152  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.753  -0.643  -3.404  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.193   2.195  -2.251  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.473   2.091  -1.614  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.039   1.246  -3.117  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.475  -0.342   2.909  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.691   1.422   2.723  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.056   0.707   2.568  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.620   2.438   0.423  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.329   1.379  -0.813  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.252   0.854   0.590  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.587   1.806   1.952  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.967   4.748  -0.337  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.684   5.609   1.275  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.420   5.675   0.031  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   32   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   11   48                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   49   50   51                                             
CONECT   10    8                                                            
CONECT   11    6   12   30                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   52   53                                             
CONECT   16   15   17   27   30                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   22   26                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   19   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   19                                                       
CONECT   27   24   28   16   68                                             
CONECT   28   27   29   69   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   31   11   16                                             
CONECT   31   30   73   74   75                                             
CONECT   32   12   33   34    4                                             
CONECT   33   32   76   77   78                                             
CONECT   34   32   35   79   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   83   84   85                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
   -3.1233   -2.8303    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 39 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-(acetyloxy)-17-ethyl-1,5,10-trimethyl-12-oxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0,.0,.0,]icos-6(11)-en-10-yl]propanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₇

Average Mass

542.7130 Da

Monoisotopic Mass

542.32435 Da

IUPAC Name

methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-(acetyloxy)-17-ethyl-1,5,10-trimethyl-12-oxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

Traditional Name

methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-(acetyloxy)-17-ethyl-1,5,10-trimethyl-12-oxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

CAS Registry Number

Not Available

SMILES

CC[C@]12CC[C@](C)(O1)[C@H]1CC[C@@]3(C)C4=C(C(=O)C[C@]13CO2)[C@@](C)(CCC(=O)OC)[C@@H](C[C@@H]4OC(C)=O)C(C)=C

InChI Identifier

InChI=1S/C32H46O7/c1-9-32-15-14-30(7,39-32)24-10-13-29(6)27-23(38-20(4)33)16-21(19(2)3)28(5,12-11-25(35)36-8)26(27)22(34)17-31(24,29)18-37-32/h21,23-24H,2,9-18H2,1,3-8H3/t21-,23-,24+,28-,29-,30-,31-,32+/m0/s1

InChI Key

ZYNKTKAKQHBMHK-ARJQYETKSA-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 boninense	NPAtlas	25076059

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	4.64	ALOGPS
logP	4.38	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.56	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.93 m³·mol⁻¹	ChemAxon
Polarizability	60.92 Å³	ChemAxon
Number of Rings	5	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

NPA012897

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58112251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118711170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoboninketal A (NP0013128)

MOL for NP0013128 (Ganoboninketal A)

3D MOL for NP0013128 (Ganoboninketal A)

3D SDF for NP0013128 (Ganoboninketal A)

3D-SDF for NP0013128 (Ganoboninketal A)

PDB for NP0013128 (Ganoboninketal A)

3D PDB for NP0013128 (Ganoboninketal A)

SMILES for NP0013128 (Ganoboninketal A)

INCHI for NP0013128 (Ganoboninketal A)

Structure for NP0013128 (Ganoboninketal A)

3D Structure for NP0013128 (Ganoboninketal A)