NP-MRD: Showing NP-Card for Plakinamine E (NP0025983)

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Record Information

Version

2.0

Created at

2021-06-19 17:57:42 UTC

Updated at

2021-06-29 23:51:15 UTC

NP-MRD ID

NP0025983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakinamine E

Provided By

JEOL Database JEOL Logo

Description

Plakinamine E is found in Corticium sp. Plakinamine E was first documented in 2001 (Lee, H.-S., et al.). Based on a literature review very few articles have been published on Plakinamine E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119573D          

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M  CHG  2   7   1   8  -1
M  END

     RDKit          3D

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    6.2118    2.1918   -5.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.9263   -6.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    3.2029   -4.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    4.1068   -6.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.7892   -7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    4.4628   -7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.9072   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.5593   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.0720   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.7436   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.3553   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.8835   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.5406   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.5973   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.6714    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.5855   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -2.1854    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.4336    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    0.7138    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.3365    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.3079    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 13  1  0
 33 32  1  0
 27 23  1  0
 13 14  1  0
 27 28  1  0
 29 30  1  1
 13 11  1  0
 23 21  1  0
 11 12  1  0
 29 31  1  0
 34 35  1  1
 20 19  1  0
 23 24  1  0
 19 18  1  0
 21 22  1  0
 18 17  2  0
 11 10  1  0
 31 17  1  0
 10  9  1  0
  9  7  2  0
 21 20  1  0
 29 28  1  0
 29 20  1  0
 31 32  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
 17 16  1  0
  4  2  2  3
 34 16  1  0
  7  8  1  0
  2  1  1  0
 33 34  1  0
  2  3  1  0
 16 15  1  0
 24 25  1  0
 15 14  1  0
 24 26  1  0
 11 48  1  1
 27 71  1  0
 27 72  1  0
 23 64  1  6
 21 62  1  6
 20 61  1  6
 19 59  1  0
 19 60  1  0
 18 58  1  0
 31 78  1  6
 33 81  1  0
 33 82  1  0
 32 79  1  0
 32 80  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 16 57  1  6
 15 55  1  0
 15 56  1  0
 28 73  1  0
 28 74  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 22 63  1  0
 10 46  1  0
 10 47  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
M  CHG  2   7   1   8  -1
M  END


  Mrv1652306192119573D          

 85 89  0  0  0  0            999 V2000
   -1.7394   -6.3926    6.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -5.6203    5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -6.3144    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.4467    5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -3.7926    6.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4087   -2.8361    6.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0040   -2.6364    4.6360 N   0  3  0  0  0  4  0  0  0  0  0  0
   -4.5040   -1.7031    3.9341 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.1198   -3.5075    4.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -3.4058    2.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5727   -2.2464    2.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -2.6146    3.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -1.9288    1.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6848   -1.4946    0.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3213   -0.4798   -0.6478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8023   -0.5729   -0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0034    0.4931   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.5027   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    2.4576   -3.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6286    1.9305   -3.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4213    2.9081   -4.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4663    4.2193   -3.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    2.4222   -4.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6258    3.4874   -5.2580 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.0526    3.1725   -5.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    3.7080   -6.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.0202   -3.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7686    0.9963   -2.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3464    1.4764   -2.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4619    2.6260   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.2654   -1.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0062   -0.1814   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1226   -1.2430    0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3559   -0.8067    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5224    0.4549    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -5.8374    7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -7.3250    6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -6.6402    6.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -7.3785    4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -5.8769    3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -6.2816    3.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -3.2289    7.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -4.5074    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -1.8802    6.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -3.2890    6.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -3.2727    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -4.3351    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -1.3521    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.4157    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -2.9489    4.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7529    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -2.8624    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.3656   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -1.0370    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    0.5209   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.7184   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -1.4966   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    1.6393   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    3.4371   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.5910   -3.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    1.0257   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    3.0031   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    4.6356   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.5202   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.1918   -5.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.9263   -6.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    3.2029   -4.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    4.1068   -6.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.7892   -7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    4.4628   -7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.9072   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.5593   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.0720   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.7436   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.3553   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.8835   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.5406   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.5973   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.6714    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.5855   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -2.1854    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.4336    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    0.7138    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.3365    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.3079    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 13  1  0  0  0  0
 33 32  1  0  0  0  0
 27 23  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
 13 11  1  0  0  0  0
 23 21  1  0  0  0  0
 11 12  1  0  0  0  0
 29 31  1  0  0  0  0
 34 35  1  1  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  0  0  0  0
 18 17  2  0  0  0  0
 11 10  1  0  0  0  0
 31 17  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  2  0  0  0  0
 21 20  1  0  0  0  0
 29 28  1  0  0  0  0
 29 20  1  0  0  0  0
 31 32  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  0  0  0  0
 17 16  1  0  0  0  0
  4  2  2  3  0  0  0
 34 16  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  0  0  0  0
 15 14  1  0  0  0  0
 24 26  1  0  0  0  0
 11 48  1  1  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 23 64  1  6  0  0  0
 21 62  1  6  0  0  0
 20 61  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 18 58  1  0  0  0  0
 31 78  1  6  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 16 57  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 13 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 22 63  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
NP0025983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]12[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C2=[N+]([O-])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N2O2/c1-19(2)21-14-17-33(35)28(21)18-20(3)23-10-11-24-22-8-9-26-29(34)27(32(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-27,29,34H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,27+,29-,30-,31-/m1/s1

> <INCHI_KEY>
QUWDXZBGZWUKTR-CWNRNWKTSA-N

> <FORMULA>
C31H50N2O2

> <MOLECULAR_WEIGHT>
482.753

> <EXACT_MASS>
482.387228858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.97223256149067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R)-2-[(1R,2R,5S,6R,7R,11R,14R,15R)-5-(dimethylamino)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]-4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-1-ium-1-olate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5758107184425856

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.316047307904864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7302704532219915

> <JCHEM_PKA_STRONGEST_BASIC>
9.687832827819086

> <JCHEM_POLAR_SURFACE_AREA>
49.54

> <JCHEM_REFRACTIVITY>
148.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-2-[(1R,2R,5S,6R,7R,11R,14R,15R)-5-(dimethylamino)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]-3-(propan-2-ylidene)-4,5-dihydropyrrol-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -1.7394   -6.3926    6.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -5.6203    5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -6.3144    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.4467    5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -3.7926    6.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -2.8361    6.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040   -2.6364    4.6360 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5040   -1.7031    3.9341 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1198   -3.5075    4.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -3.4058    2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.2464    2.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -2.6146    3.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -1.9288    1.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6848   -1.4946    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -0.4798   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.5729   -0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0034    0.4931   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.5027   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    2.4576   -3.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.9305   -3.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4213    2.9081   -4.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4663    4.2193   -3.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    2.4222   -4.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6258    3.4874   -5.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    3.1725   -5.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    3.7080   -6.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.0202   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.9963   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.4764   -2.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4619    2.6260   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.2654   -1.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0062   -0.1814   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.2430    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.8067    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5224    0.4549    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -5.8374    7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -7.3250    6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -6.6402    6.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -7.3785    4.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -5.8769    3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -6.2816    3.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -3.2289    7.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -4.5074    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -1.8802    6.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -3.2890    6.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -3.2727    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -4.3351    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -1.3521    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.4157    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -2.9489    4.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7529    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -2.8624    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.3656   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -1.0370    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    0.5209   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.7184   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -1.4966   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    1.6393   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    3.4371   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.5910   -3.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    1.0257   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    3.0031   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    4.6356   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.5202   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.1918   -5.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.9263   -6.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    3.2029   -4.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    4.1068   -6.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.7892   -7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    4.4628   -7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.9072   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.5593   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.0720   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.7436   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.3553   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.8835   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.5406   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.5973   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.6714    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.5855   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -2.1854    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.4336    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    0.7138    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.3365    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.3079    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 13  1  0
 33 32  1  0
 27 23  1  0
 13 14  1  0
 27 28  1  0
 29 30  1  1
 13 11  1  0
 23 21  1  0
 11 12  1  0
 29 31  1  0
 34 35  1  1
 20 19  1  0
 23 24  1  0
 19 18  1  0
 21 22  1  0
 18 17  2  0
 11 10  1  0
 31 17  1  0
 10  9  1  0
  9  7  2  0
 21 20  1  0
 29 28  1  0
 29 20  1  0
 31 32  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
 17 16  1  0
  4  2  2  3
 34 16  1  0
  7  8  1  0
  2  1  1  0
 33 34  1  0
  2  3  1  0
 16 15  1  0
 24 25  1  0
 15 14  1  0
 24 26  1  0
 11 48  1  1
 27 71  1  0
 27 72  1  0
 23 64  1  6
 21 62  1  6
 20 61  1  6
 19 59  1  0
 19 60  1  0
 18 58  1  0
 31 78  1  6
 33 81  1  0
 33 82  1  0
 32 79  1  0
 32 80  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 16 57  1  6
 15 55  1  0
 15 56  1  0
 28 73  1  0
 28 74  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 22 63  1  0
 10 46  1  0
 10 47  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
M  CHG  2   7   1   8  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.739  -6.393   6.507  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.090  -5.620   5.257  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.651  -6.314   3.997  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.747  -4.447   5.301  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.330  -3.793   6.538  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.409  -2.836   6.032  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.004  -2.636   4.636  0.00  0.00           N+1
HETATM    8  O   UNK     0      -4.504  -1.703   3.934  0.00  0.00           O-1
HETATM    9  C   UNK     0      -3.120  -3.507   4.217  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.591  -3.406   2.813  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.573  -2.246   2.643  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.266  -2.615   3.355  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.360  -1.929   1.133  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.685  -1.495   0.441  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.321  -0.480  -0.648  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.802  -0.573  -0.749  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.003   0.493  -1.461  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.561   1.503  -2.155  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.217   2.458  -3.014  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.629   1.931  -3.323  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.421   2.908  -4.211  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.466   4.219  -3.645  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.872   2.422  -4.517  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.626   3.487  -5.258  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.053   3.172  -5.405  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.064   3.708  -6.601  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.571   2.020  -3.197  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.769   0.996  -2.391  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.346   1.476  -2.017  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.462   2.626  -0.982  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.513   0.265  -1.422  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.006  -0.181  -0.019  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.123  -1.243   0.656  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.356  -0.807   0.717  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.522   0.455   1.599  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.933  -5.837   7.428  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.312  -7.325   6.548  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.672  -6.640   6.507  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.463  -7.378   4.181  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.724  -5.877   3.617  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.430  -6.282   3.231  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.544  -3.229   7.054  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.766  -4.507   7.243  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.412  -1.880   6.560  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.405  -3.289   6.030  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.460  -3.273   2.159  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.125  -4.335   2.491  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.971  -1.352   3.136  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.262  -3.416   2.828  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.446  -2.949   4.381  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.399  -1.753   3.438  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.036  -2.862   0.649  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.182  -2.366  -0.001  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.388  -1.037   1.146  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.653   0.521  -0.348  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.812  -0.718  -1.597  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.602  -1.497  -1.318  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.639   1.639  -2.167  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.243   3.437  -2.524  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.325   2.591  -3.959  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.505   1.026  -3.941  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.867   3.003  -5.152  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.257   4.636  -4.048  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.810   1.520  -5.142  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.212   2.192  -5.867  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.556   3.926  -6.022  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.568   3.203  -4.440  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.047   4.107  -6.553  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.056   2.789  -7.198  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.646   4.463  -7.143  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.772   2.907  -2.585  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.543   1.559  -3.411  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.704   0.072  -2.980  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.337   0.744  -1.488  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.133   2.355  -0.160  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.494   2.884  -0.541  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.877   3.541  -1.410  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.678  -0.597  -2.087  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.074   0.671   0.663  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.022  -0.586  -0.102  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.216  -2.185   0.101  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.526  -1.434   1.654  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.574   0.714   1.757  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.045   1.337   1.160  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.076   0.308   2.587  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    9    2                                                  
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7    4                                                  
CONECT   10   11    9   46   47                                             
CONECT   11   13   12   10   48                                             
CONECT   12   11   49   50   51                                             
CONECT   13   34   14   11   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16   17   34   15   57                                             
CONECT   17   18   31   16                                                  
CONECT   18   19   17   58                                                  
CONECT   19   20   18   59   60                                             
CONECT   20   19   21   29   61                                             
CONECT   21   23   22   20   62                                             
CONECT   22   21   63                                                       
CONECT   23   27   21   24   64                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   65   66   67                                             
CONECT   26   24   68   69   70                                             
CONECT   27   23   28   71   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   30   31   28   20                                             
CONECT   30   29   75   76   77                                             
CONECT   31   29   17   32   78                                             
CONECT   32   33   31   79   80                                             
CONECT   33   32   34   81   82                                             
CONECT   34   13   35   16   33                                             
CONECT   35   34   83   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
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
   -1.7394   -6.3926    6.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -5.6203    5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -6.3144    3.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.4467    5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -3.7926    6.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -2.8361    6.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040   -2.6364    4.6360 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5040   -1.7031    3.9341 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1198   -3.5075    4.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -3.4058    2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.2464    2.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -2.6146    3.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -1.9288    1.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6848   -1.4946    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -0.4798   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.5729   -0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5609    1.5027   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    2.4576   -3.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.9305   -3.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4213    2.9081   -4.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4663    4.2193   -3.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    2.4222   -4.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6258    3.4874   -5.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0641    3.7080   -6.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.0202   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.9963   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4619    2.6260   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.2654   -1.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3559   -0.8067    0.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5224    0.4549    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -5.8374    7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1816   -2.3656   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6529    0.5209   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.7184   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -1.4966   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    1.6393   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    3.4371   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.5910   -3.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    1.0257   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    3.0031   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    4.6356   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.5202   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    2.1918   -5.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.9263   -6.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    3.2029   -4.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    4.1068   -6.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.7892   -7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    4.4628   -7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.9072   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4939    2.8835   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6782   -0.5973   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0221   -0.5855   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -2.1854    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0755    0.3079    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 13  1  0
 33 32  1  0
 27 23  1  0
 13 14  1  0
 27 28  1  0
 29 30  1  1
 13 11  1  0
 23 21  1  0
 11 12  1  0
 29 31  1  0
 34 35  1  1
 20 19  1  0
 23 24  1  0
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 21 22  1  0
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 31 17  1  0
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  9  7  2  0
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 29 28  1  0
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  7  6  1  0
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  5  4  1  0
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  4  2  2  3
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  2  1  1  0
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  2  3  1  0
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 24 25  1  0
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 12 49  1  0
 12 50  1  0
 12 51  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 22 63  1  0
 10 46  1  0
 10 47  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
M  CHG  2   7   1   8  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₂O₂

Average Mass

482.7530 Da

Monoisotopic Mass

482.38723 Da

IUPAC Name

5-[(2R)-2-[(1R,2R,5S,6R,7R,11R,14R,15R)-5-(dimethylamino)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]-4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-1-ium-1-olate

Traditional Name

2-[(2R)-2-[(1R,2R,5S,6R,7R,11R,14R,15R)-5-(dimethylamino)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]-3-(propan-2-ylidene)-4,5-dihydropyrrol-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]12[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C2=[N+]([O-])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C31H50N2O2/c1-19(2)21-14-17-33(35)28(21)18-20(3)23-10-11-24-22-8-9-26-29(34)27(32(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-27,29,34H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,27+,29-,30-,31-/m1/s1

InChI Key

QUWDXZBGZWUKTR-CWNRNWKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corticium sp. (in: Fungi)	JEOL database	Lee, H.-S., et al, J. Nat. Prod. 64, 1474 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
4-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Cyclic alcohol
Pyrroline
1,2-aminoalcohol
Nitrone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic zwitterion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	3.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.13 m³·mol⁻¹	ChemAxon
Polarizability	59.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24702620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15907379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, H.-S., et al. (2001). Lee, H.-S., et al, J. Nat. Prod. 64, 1474 (2001). J. Nat. Prod..

Showing NP-Card for Plakinamine E (NP0025983)

MOL for NP0025983 (Plakinamine E)

3D MOL for NP0025983 (Plakinamine E)

3D SDF for NP0025983 (Plakinamine E)

3D-SDF for NP0025983 (Plakinamine E)

PDB for NP0025983 (Plakinamine E)

3D PDB for NP0025983 (Plakinamine E)

SMILES for NP0025983 (Plakinamine E)

INCHI for NP0025983 (Plakinamine E)

Structure for NP0025983 (Plakinamine E)

3D Structure for NP0025983 (Plakinamine E)