NP-MRD: Showing NP-Card for Stoloniferone F (NP0026068)

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Record Information

Version

2.0

Created at

2021-06-19 18:01:23 UTC

Updated at

2021-06-29 23:51:23 UTC

NP-MRD ID

NP0026068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stoloniferone F

Provided By

JEOL Database JEOL Logo

Description

Stoloniferone F is found in Clavularia viridis. Stoloniferone F was first documented in 2002 (Duh, C.-Y., et al.). Based on a literature review very few articles have been published on Stoloniferone f.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120013D          

 79 82  0  0  0  0            999 V2000
    6.5715   -3.2460   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.0578   -2.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277   -1.5249   -3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9716   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5171    0.0366   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.2577   -1.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7531    0.6403    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3510    1.3048    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1700    2.2632   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.2767    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3978   -0.6997    1.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027   -1.1056    1.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636   -0.5443    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322   -0.4069    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1795   -1.8558    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.7797   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.5186   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2653    1.5988    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    6.5715   -3.2460   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.0578   -2.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3615   -0.9716   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5171    0.0366   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.2577   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    0.6403    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3048    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1700    2.2632   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.2767    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0027   -1.1056    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4322   -0.4069    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4591    1.1986   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.6082   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.2596   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.8190    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.1141    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.5988    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 18  1  0
 28 14  1  0
 32 33  1  1
 10 11  1  0
 32 13  1  0
 26 28  1  0
 18 16  1  0
 10  8  1  0
  7  8  1  0
 16 15  1  0
  8  9  1  0
 15 14  1  0
 24 25  2  0
 13 12  1  0
 16 17  1  0
 12 11  1  0
 14 59  1  1
 21 20  2  0
  7  6  1  0
 20 18  1  0
  6  4  1  0
 26 24  1  0
  4  2  1  0
 28 29  1  0
  2  1  1  0
 24 22  1  0
  2  3  1  0
 14 13  1  0
  4  5  1  0
 22 21  1  0
 13 58  1  6
 31 32  1  0
 28 72  1  6
 26 27  1  1
 29 30  1  0
 31 29  1  0
 22 23  1  0
 32 10  1  0
 18 19  1  6
 12 56  1  0
 12 57  1  0
 31 75  1  0
 31 76  1  0
 29 73  1  1
 16 62  1  1
 20 65  1  0
 22 67  1  6
 21 66  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 15 60  1  0
 15 61  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 10 53  1  6
 11 54  1  0
 11 55  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 17 63  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  1
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
 30 74  1  0
 23 68  1  0
 19 64  1  0
M  END


  Mrv1652306192120013D          

 79 82  0  0  0  0            999 V2000
    6.5715   -3.2460   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.0578   -2.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277   -1.5249   -3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9716   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5171    0.0366   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.2577   -1.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7531    0.6403    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3510    1.3048    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1700    2.2632   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.2767    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3978   -0.6997    1.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027   -1.1056    1.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636   -0.5443    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322   -0.4069    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985   -1.7070    1.7521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5113   -1.6319    1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8066   -0.6976    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -1.2810    0.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9080   -2.3429   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.3313    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.7365   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.0084   -1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5957    1.2974   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.1131   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.2615   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0753    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1619    1.3257    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.0566   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5263    1.4056   -0.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0880    1.9354   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.2857   -0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7346    0.7893    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6970    1.8815    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   -3.6313   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -4.0638   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -2.9795   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342   -2.4547   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -2.3173   -4.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -1.1638   -3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -0.7080   -3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -1.4864   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    0.6476   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    0.7127   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803   -0.4770   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.0122   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.3434   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.4421    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0586    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    1.9175    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.7277   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    2.9931   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    2.8389   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3278   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.5798    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.2325    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -2.1931    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.6722    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -1.2422   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.3616    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.9091    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -2.5486    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.6169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.9724    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -3.1313   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.8558    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.7797   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.5186   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.7550   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.4855    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    1.2766    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.2294    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.6815   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    2.1699    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.1986   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.6082   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.2596   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.8190    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.1141    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.5988    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 18  1  0  0  0  0
 28 14  1  0  0  0  0
 32 33  1  1  0  0  0
 10 11  1  0  0  0  0
 32 13  1  0  0  0  0
 26 28  1  0  0  0  0
 18 16  1  0  0  0  0
 10  8  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 14  1  0  0  0  0
 24 25  2  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 14 59  1  1  0  0  0
 21 20  2  0  0  0  0
  7  6  1  0  0  0  0
 20 18  1  0  0  0  0
  6  4  1  0  0  0  0
 26 24  1  0  0  0  0
  4  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 24 22  1  0  0  0  0
  2  3  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 22 21  1  0  0  0  0
 13 58  1  6  0  0  0
 31 32  1  0  0  0  0
 28 72  1  6  0  0  0
 26 27  1  1  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 22 23  1  0  0  0  0
 32 10  1  0  0  0  0
 18 19  1  6  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 29 73  1  1  0  0  0
 16 62  1  1  0  0  0
 20 65  1  0  0  0  0
 22 67  1  6  0  0  0
 21 66  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 10 53  1  6  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  1  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 17 63  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  4 41  1  1  0  0  0
  2 37  1  6  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 30 74  1  0  0  0  0
 23 68  1  0  0  0  0
 19 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C([H])[C@]2(O[H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])[C@]2(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15-24,29-31,33H,7-10,13-14H2,1-6H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,26+,27-,28-/m0/s1

> <INCHI_KEY>
MCEHIUSRVOSOFI-PPEGKMTJSA-N

> <FORMULA>
C28H46O5

> <MOLECULAR_WEIGHT>
462.671

> <EXACT_MASS>
462.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90419729010628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,7,8,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.060781947666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.462529939092029

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.183602526989361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8497079305358577

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
130.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,7,8,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    6.5715   -3.2460   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.0578   -2.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277   -1.5249   -3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9716   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5171    0.0366   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.2577   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    0.6403    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3048    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1700    2.2632   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.2767    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3978   -0.6997    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.1056    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.5443    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322   -0.4069    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985   -1.7070    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.6319    1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8066   -0.6976    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -1.2810    0.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9080   -2.3429   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.3313    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.7365   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.0084   -1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5957    1.2974   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.1131   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.2615   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0753    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1619    1.3257    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.0566   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5263    1.4056   -0.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0880    1.9354   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7346    0.7893    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6970    1.8815    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   -3.6313   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -4.0638   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -2.9795   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342   -2.4547   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -2.3173   -4.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -1.1638   -3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -0.7080   -3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1998   -1.0122   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.3434   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.4421    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0586    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    1.9175    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.7277   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    2.9931   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    2.8389   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3278   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.5798    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.2325    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -2.1931    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.6722    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -1.2422   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.3616    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.9091    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -2.5486    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.6169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.9724    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -3.1313   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.8558    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.7797   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.5186   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.7550   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.4855    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    1.2766    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.2294    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.6815   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    2.1699    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.1986   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.6082   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.2596   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.8190    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.1141    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.5988    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 18  1  0
 28 14  1  0
 32 33  1  1
 10 11  1  0
 32 13  1  0
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 18 16  1  0
 10  8  1  0
  7  8  1  0
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  8  9  1  0
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  4  2  1  0
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  2  1  1  0
 24 22  1  0
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 14 13  1  0
  4  5  1  0
 22 21  1  0
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 12 57  1  0
 31 75  1  0
 31 76  1  0
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 20 65  1  0
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 27 70  1  0
 27 71  1  0
 15 60  1  0
 15 61  1  0
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 33 78  1  0
 33 79  1  0
 10 53  1  6
 11 54  1  0
 11 55  1  0
  7 47  1  0
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  8 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 17 63  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  1
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 42  1  0
  5 43  1  0
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 30 74  1  0
 23 68  1  0
 19 64  1  0
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       6.572  -3.246  -2.061  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.512  -2.058  -2.293  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.328  -1.525  -3.716  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.362  -0.972  -1.187  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.517   0.037  -1.263  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.989  -0.258  -1.212  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.753   0.640   0.013  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.351   1.305   0.085  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.170   2.263  -1.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.193   0.277   0.206  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.398  -0.700   1.401  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.003  -1.106   1.898  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.064  -0.544   0.841  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.432  -0.407   1.167  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.999  -1.707   1.752  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.511  -1.632   1.975  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.807  -0.698   3.010  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.232  -1.281   0.649  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.908  -2.343  -0.277  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.740  -1.331   0.771  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.535  -0.737  -0.133  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.008   0.008  -1.322  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.596   1.297  -1.321  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.466   0.113  -1.332  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.872   0.262  -2.407  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.737   0.075   0.032  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.162   1.326   0.837  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.170   0.057  -0.139  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.526   1.406  -0.606  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.088   1.935  -1.798  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.996   1.286  -0.833  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.735   0.789   0.423  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.697   1.882   1.521  0.00  0.00           C+0
HETATM   34  H   UNK     0       6.672  -3.631  -1.041  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.814  -4.064  -2.749  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.523  -2.979  -2.227  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.534  -2.455  -2.224  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.521  -2.317  -4.448  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.308  -1.164  -3.886  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.022  -0.708  -3.932  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.455  -1.486  -0.220  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.567   0.648  -0.356  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.409   0.713  -2.117  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.480  -0.477  -1.353  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.200  -1.012  -1.250  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.904   0.343  -2.124  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.501   1.442   0.024  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.930   0.059   0.925  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.365   1.918   0.996  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.915   1.728  -2.016  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.383   2.993  -0.893  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.084   2.839  -1.281  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.187  -0.328  -0.713  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.966  -1.580   1.079  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.952  -0.233   2.223  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.917  -2.193   1.990  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.805  -0.672   2.884  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.127  -1.242  -0.012  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.560   0.362   1.938  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.510  -1.909   2.713  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.759  -2.549   1.091  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.847  -2.617   2.325  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.322  -0.972   3.808  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.419  -3.131  -0.023  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.180  -1.856   1.615  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.615  -0.780  -0.020  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.320  -0.519  -2.230  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.243   1.755  -2.106  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.533   1.486   1.717  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.195   1.277   1.194  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.097   2.229   0.220  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.953  -0.682  -0.926  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.700   2.170   0.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.459   1.199  -2.328  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.177   0.608  -1.678  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.374   2.260  -1.160  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.126   2.819   1.151  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.684   2.114   1.856  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.265   1.599   2.412  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3   37                                             
CONECT    3    2   38   39   40                                             
CONECT    4    6    2    5   41                                             
CONECT    5    4   42   43   44                                             
CONECT    6    7    4   45   46                                             
CONECT    7    8    6   47   48                                             
CONECT    8   10    7    9   49                                             
CONECT    9    8   50   51   52                                             
CONECT   10   11    8   32   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   32   12   14   58                                             
CONECT   14   28   15   59   13                                             
CONECT   15   16   14   60   61                                             
CONECT   16   18   15   17   62                                             
CONECT   17   16   63                                                       
CONECT   18   26   16   20   19                                             
CONECT   19   18   64                                                       
CONECT   20   21   18   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   24   21   23   67                                             
CONECT   23   22   68                                                       
CONECT   24   25   26   22                                                  
CONECT   25   24                                                            
CONECT   26   18   28   24   27                                             
CONECT   27   26   69   70   71                                             
CONECT   28   14   26   29   72                                             
CONECT   29   28   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   32   29   75   76                                             
CONECT   32   33   13   31   10                                             
CONECT   33   32   77   78   79                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    6.5715   -3.2460   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.0578   -2.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277   -1.5249   -3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.9716   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5171    0.0366   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.2577   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    0.6403    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3048    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1700    2.2632   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.2767    0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3978   -0.6997    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.1056    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.5443    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322   -0.4069    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985   -1.7070    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.6319    1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8066   -0.6976    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -1.2810    0.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9080   -2.3429   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.3313    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.7365   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.0084   -1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5957    1.2974   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.1131   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.2615   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.0753    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1619    1.3257    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.0566   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5263    1.4056   -0.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0880    1.9354   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.2857   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    0.7893    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6970    1.8815    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   -3.6313   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -4.0638   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -2.9795   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342   -2.4547   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209   -2.3173   -4.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -1.1638   -3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -0.7080   -3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -1.4864   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672    0.6476   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    0.7127   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803   -0.4770   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.0122   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.3434   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.4421    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0586    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    1.9175    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.7277   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    2.9931   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    2.8389   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.3278   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.5798    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.2325    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -2.1931    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.6722    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -1.2422   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.3616    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.9091    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -2.5486    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.6169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.9724    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -3.1313   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.8558    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.7797   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.5186   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    1.7550   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.4855    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    1.2766    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.2294    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.6815   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    2.1699    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.1986   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.6082   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.2596   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.8190    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.1141    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.5988    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 18  1  0
 28 14  1  0
 32 33  1  1
 10 11  1  0
 32 13  1  0
 26 28  1  0
 18 16  1  0
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  7  8  1  0
 16 15  1  0
  8  9  1  0
 15 14  1  0
 24 25  2  0
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 16 17  1  0
 12 11  1  0
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 21 20  2  0
  7  6  1  0
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  6  4  1  0
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  4  2  1  0
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  2  1  1  0
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  2  3  1  0
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 12 57  1  0
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 16 62  1  1
 20 65  1  0
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 27 71  1  0
 15 60  1  0
 15 61  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
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 11 54  1  0
 11 55  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  0
  9 51  1  0
  9 52  1  0
 17 63  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  1
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
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 19 64  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₅

Average Mass

462.6710 Da

Monoisotopic Mass

462.33452 Da

IUPAC Name

(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,7,8,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

Traditional Name

(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,7,8,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])=C([H])[C@]2(O[H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])[C@]2(C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H46O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15-24,29-31,33H,7-10,13-14H2,1-6H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,26+,27-,28-/m0/s1

InChI Key

MCEHIUSRVOSOFI-PPEGKMTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Clavularia viridis	JEOL database	Duh, C.-Y., et al, J. Nat. Prod. 65, 1535 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.36	ALOGPS
logP	4.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.12 m³·mol⁻¹	ChemAxon
Polarizability	53.9 Å³	ChemAxon
Number of Rings	4	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

C00046432

Chemspider ID

9256219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Duh, C.-Y., et al. (2002). Duh, C.-Y., et al, J. Nat. Prod. 65, 1535 (2002). J. Nat. Prod..

Showing NP-Card for Stoloniferone F (NP0026068)

MOL for NP0026068 (Stoloniferone F)

3D MOL for NP0026068 (Stoloniferone F)

3D SDF for NP0026068 (Stoloniferone F)

3D-SDF for NP0026068 (Stoloniferone F)

PDB for NP0026068 (Stoloniferone F)

3D PDB for NP0026068 (Stoloniferone F)

SMILES for NP0026068 (Stoloniferone F)

INCHI for NP0026068 (Stoloniferone F)

Structure for NP0026068 (Stoloniferone F)

3D Structure for NP0026068 (Stoloniferone F)