NP-MRD: Showing NP-Card for MBJ-0010 (NP0042759)

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Record Information

Version

2.0

Created at

2021-06-21 00:20:23 UTC

Updated at

2021-06-30 00:18:02 UTC

NP-MRD ID

NP0042759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MBJ-0010

Provided By

JEOL Database JEOL Logo

Description

MBJ-0010 is found in Nectria sp. f26111. MBJ-0010 was first documented in 2013 (Kawahara, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102203D          

 81 84  0  0  0  0            999 V2000
    6.3347    0.3568    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    0.2197    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.4128    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3346   -0.0594   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1215   -0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4303   -1.1621    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.6815    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1502    2.2116    1.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7704    2.7392    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    2.1236    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.3171    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9661    5.0298    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.7371    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.8517    0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2862    4.3383   -1.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3045    4.9474   -1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    4.9626   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7926   -0.0751    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.0351    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.9197   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -4.9067   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -5.1150   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -5.6746   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -3.9575   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3  0  0  0
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 21 22  1  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    6.3347    0.3568    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    0.2197    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.4128    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4303   -1.1621    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.6815    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1502    2.2116    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.7392    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    2.1236    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.3171    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9661    5.0298    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.7371    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2862    4.3383   -1.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3292   -6.2939    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -7.2596    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -6.8948    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -3.8265    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -3.1529    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138   -4.6196    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -5.1675    4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3452   -3.4660    4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.4288   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 29 30  1  0
 33 35  1  0
  7  2  1  0
  2  3  1  0
  3  4  1  0
 28 29  2  0
 37 38  1  6
 39 38  1  0
 15 20  1  0
 20 21  1  0
 14 11  1  0
 15 16  1  0
 11  9  1  0
 16 17  1  0
 37 20  1  0
 17 18  1  0
 37  9  1  0
 17 19  2  0
 35 36  1  0
 11 12  1  0
 30 32  2  0
 11 13  1  1
 30 31  1  0
  9 10  1  1
  5  6  1  1
 37 39  1  0
  2  1  2  3
  5  4  1  0
  9  8  1  0
 21 22  1  0
  8  7  1  0
 22 23  2  0
  5 39  1  0
 22 24  1  0
  5  7  1  0
 24 25  2  0
 33 34  1  0
 25 26  1  0
 15 14  1  0
 26 27  2  0
 27 28  1  0
 28 66  1  0
 29 67  1  0
 32 71  1  0
 33 72  1  6
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 15 57  1  6
 14 55  1  0
 14 56  1  0
 20 61  1  6
  8 46  1  0
  8 47  1  0
 39 81  1  6
  7 45  1  1
  3 42  1  0
  3 43  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
  6 44  1  0
  1 40  1  0
  1 41  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
M  END


  Mrv1652306212102203D          

 81 84  0  0  0  0            999 V2000
    6.3347    0.3568    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    0.2197    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.4128    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3346   -0.0594   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1215   -0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4303   -1.1621    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.6815    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1502    2.2116    1.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7704    2.7392    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    2.1236    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.3171    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9661    5.0298    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.7371    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.8517    0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2862    4.3383   -1.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3045    4.9474   -1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    4.9626   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    5.5848   -4.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    4.5317   -3.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.7973   -1.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1276    2.2845   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    1.0717   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.3554   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.7476   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.4222   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.7978    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.9337   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.0389   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -4.1893   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -4.6051   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -4.8542   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591   -4.7699    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -5.2095    1.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1918   -6.4832    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -4.0602    2.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1155   -4.3520    3.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.2677   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7496    2.2686   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.9788   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8695    0.8248    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516   -0.0057    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -0.0464    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.5039    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.4801   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.2050    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.6615    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    2.5235    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.2239    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    2.6032    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.0585    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    4.6956   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    4.8875    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    6.1143    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    4.5556    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    5.9499    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    4.6056    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    4.6855   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    6.6169   -3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    5.5888   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    5.0017   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.4921   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.4853    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.1227   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.0751    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.0351    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.9197   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -4.9067   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -5.1150   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -5.6746   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -3.9575   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -4.5716    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -5.4506    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -6.2939    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -7.2596    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -6.8948    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -3.8265    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -3.1529    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138   -4.6196    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -5.1675    4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3452   -3.4660    4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.4288   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
 33 35  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 28 29  2  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 11  1  0  0  0  0
 15 16  1  0  0  0  0
 11  9  1  0  0  0  0
 16 17  1  0  0  0  0
 37 20  1  0  0  0  0
 17 18  1  0  0  0  0
 37  9  1  0  0  0  0
 17 19  2  0  0  0  0
 35 36  1  0  0  0  0
 11 12  1  0  0  0  0
 30 32  2  0  0  0  0
 11 13  1  1  0  0  0
 30 31  1  0  0  0  0
  9 10  1  1  0  0  0
  5  6  1  1  0  0  0
 37 39  1  0  0  0  0
  2  1  2  3  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
 22 23  2  0  0  0  0
  5 39  1  0  0  0  0
 22 24  1  0  0  0  0
  5  7  1  0  0  0  0
 24 25  2  0  0  0  0
 33 34  1  0  0  0  0
 25 26  1  0  0  0  0
 15 14  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 15 57  1  6  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 20 61  1  6  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 39 81  1  6  0  0  0
  7 45  1  1  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  6 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC([H])([H])C(=C([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(O[C@@]23[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O8/c1-8-19(2)15-20(3)13-11-9-10-12-14-25(33)38-26-24(37-22(5)32)17-29(7,34)28(6)16-23-21(4)18-36-31(23,35)27-30(26,28)39-27/h9-15,19,23-24,26-27,34-35H,4,8,16-18H2,1-3,5-7H3/b10-9-,13-11-,14-12+,20-15+/t19-,23+,24+,26-,27+,28-,29+,30-,31-/m0/s1

> <INCHI_KEY>
KKQLODFZPXUVGM-WIGIJFTGSA-N

> <FORMULA>
C31H42O8

> <MOLECULAR_WEIGHT>
542.669

> <EXACT_MASS>
542.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11803156174552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,8R,10S,11R,13R,14S)-13-(acetyloxy)-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2E,4Z,6Z,8E,10S)-8,10-dimethyldodeca-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.232158995999999

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.388302283735566

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.762634083337941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.066585196859201

> <JCHEM_POLAR_SURFACE_AREA>
114.82000000000002

> <JCHEM_REFRACTIVITY>
148.95059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,8R,10S,11R,13R,14S)-13-(acetyloxy)-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2E,4Z,6Z,8E,10S)-8,10-dimethyldodeca-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    6.3347    0.3568    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    0.2197    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.4128    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.0594   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1215   -0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4303   -1.1621    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.6815    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1502    2.2116    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.7392    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    2.1236    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    4.3171    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9661    5.0298    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.7371    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.8517    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    4.3383   -1.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3045    4.9474   -1.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    4.9626   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    5.5848   -4.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    4.5317   -3.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.7973   -1.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1276    2.2845   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    1.0717   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.3554   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.7476   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.4222   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.7978    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.9337   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -3.0389   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -4.1893   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -4.6051   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -4.8542   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591   -4.7699    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -5.2095    1.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1918   -6.4832    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -4.0602    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1155   -4.3520    3.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.2677   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7496    2.2686   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.9788   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8695    0.8248    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516   -0.0057    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -0.0464    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -1.5039    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.4801   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.2050    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.6615    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    2.5235    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.2239    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    2.6032    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.0585    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    4.6956   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    4.8875    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    6.1143    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    4.5556    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    5.9499    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    4.6056    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    4.6855   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    6.6169   -3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    5.5888   -5.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    5.0017   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.4921   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.4853    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -1.1227   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.0751    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.0351    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.9197   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -4.9067   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -5.1150   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -5.6746   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -3.9575   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -4.5716    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   -5.4506    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -6.2939    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -7.2596    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -6.8948    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -3.8265    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -3.1529    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138   -4.6196    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -5.1675    4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3452   -3.4660    4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.4288   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 29 30  1  0
 33 35  1  0
  7  2  1  0
  2  3  1  0
  3  4  1  0
 28 29  2  0
 37 38  1  6
 39 38  1  0
 15 20  1  0
 20 21  1  0
 14 11  1  0
 15 16  1  0
 11  9  1  0
 16 17  1  0
 37 20  1  0
 17 18  1  0
 37  9  1  0
 17 19  2  0
 35 36  1  0
 11 12  1  0
 30 32  2  0
 11 13  1  1
 30 31  1  0
  9 10  1  1
  5  6  1  1
 37 39  1  0
  2  1  2  3
  5  4  1  0
  9  8  1  0
 21 22  1  0
  8  7  1  0
 22 23  2  0
  5 39  1  0
 22 24  1  0
  5  7  1  0
 24 25  2  0
 33 34  1  0
 25 26  1  0
 15 14  1  0
 26 27  2  0
 27 28  1  0
 28 66  1  0
 29 67  1  0
 32 71  1  0
 33 72  1  6
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 15 57  1  6
 14 55  1  0
 14 56  1  0
 20 61  1  6
  8 46  1  0
  8 47  1  0
 39 81  1  6
  7 45  1  1
  3 42  1  0
  3 43  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
  6 44  1  0
  1 40  1  0
  1 41  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.335   0.357   2.829  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.679   0.220   1.669  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.231  -0.413   0.435  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -0.059  -0.623  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.041   0.122  -0.040  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.430  -1.162   0.076  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.275   0.682   1.378  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.150   2.212   1.477  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.770   2.739   0.968  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.677   2.124   1.887  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.699   4.317   1.024  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966   5.030   0.517  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.531   4.737   2.392  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.449   4.852   0.280  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.286   4.338  -1.157  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.305   4.947  -1.976  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.063   4.963  -3.314  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.218   5.585  -4.037  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.055   4.532  -3.854  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.344   2.797  -1.228  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.128   2.285  -0.644  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.287   1.072  -1.080  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.273   0.355  -1.892  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.545   0.748  -0.378  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.160  -0.422  -0.607  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.392  -0.798   0.053  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.091  -1.934  -0.108  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.784  -3.039  -0.994  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.472  -4.189  -1.099  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.642  -4.605  -0.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.857  -4.854  -1.186  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.559  -4.770   1.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.644  -5.210   1.958  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.192  -6.483   2.678  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.949  -4.060   2.938  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.116  -4.352   3.871  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.549   2.268  -0.472  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.750   2.269  -1.267  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.203   0.979  -0.942  0.00  0.00           C+0
HETATM   40  H   UNK     0       5.870   0.825   3.691  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.352  -0.006   2.948  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.230  -0.046   0.184  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.250  -1.504   0.524  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.324  -1.480  -0.836  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.592   0.205   2.092  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.971   2.662   0.905  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.302   2.523   2.519  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.944   2.224   2.945  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.703   2.603   1.762  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.526   1.059   1.680  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.277   4.696  -0.475  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.808   4.888   1.204  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.809   6.114   0.477  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.357   4.556   2.873  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.482   5.950   0.271  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.547   4.606   0.853  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.303   4.686  -1.503  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.351   6.617  -3.703  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.014   5.589  -5.111  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.125   5.002  -3.857  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.400   2.492  -2.280  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.933   1.485   0.314  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.720  -1.123  -1.313  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.793  -0.075   0.765  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.001  -2.035   0.482  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.933  -2.920  -1.659  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.150  -4.907  -1.853  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.746  -5.115  -0.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.670  -5.675  -1.888  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.106  -3.958  -1.764  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.598  -4.572   1.478  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.565  -5.451   1.420  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.329  -6.294   3.327  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.908  -7.260   1.958  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.996  -6.895   3.297  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.061  -3.826   3.540  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.188  -3.153   2.367  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.014  -4.620   3.306  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.883  -5.168   4.562  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.345  -3.466   4.472  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.790   0.429  -1.777  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    7    3    1                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5                                                       
CONECT    5    6    4   39    7                                             
CONECT    6    5   44                                                       
CONECT    7    2    8    5   45                                             
CONECT    8    9    7   46   47                                             
CONECT    9   11   37   10    8                                             
CONECT   10    9   48   49   50                                             
CONECT   11   14    9   12   13                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   54                                                       
CONECT   14   11   15   55   56                                             
CONECT   15   20   16   14   57                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   58   59   60                                             
CONECT   19   17                                                            
CONECT   20   15   21   37   61                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   62                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   65                                                  
CONECT   28   29   27   66                                                  
CONECT   29   30   28   67                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   68   69   70                                             
CONECT   32   33   30   71                                                  
CONECT   33   32   35   34   72                                             
CONECT   34   33   73   74   75                                             
CONECT   35   33   36   76   77                                             
CONECT   36   35   78   79   80                                             
CONECT   37   38   20    9   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   37    5   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    6.3347    0.3568    2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    0.2197    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.4128    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.0594   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1215   -0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4303   -1.1621    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.6815    1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1502    2.2116    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.7392    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770    2.1236    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₈

Average Mass

542.6690 Da

Monoisotopic Mass

542.28797 Da

IUPAC Name

(1S,3R,4S,8R,10S,11R,13R,14S)-13-(acetyloxy)-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2E,4Z,6Z,8E,10S)-8,10-dimethyldodeca-2,4,6,8-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OC([H])([H])C(=C([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(O[C@@]23[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O8/c1-8-19(2)15-20(3)13-11-9-10-12-14-25(33)38-26-24(37-22(5)32)17-29(7,34)28(6)16-23-21(4)18-36-31(23,35)27-30(26,28)39-27/h9-15,19,23-24,26-27,34-35H,4,8,16-18H2,1-3,5-7H3/b10-9-,13-11-,14-12+,20-15+/t19-,23+,24+,26-,27+,28-,29+,30-,31-/m0/s1

InChI Key

KKQLODFZPXUVGM-WIGIJFTGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nectria sp. f26111	JEOL database	Kawahara, T., et. al, J. Antibiotics, 66, 567 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.43	ALOGPS
logP	4.23	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.95 m³·mol⁻¹	ChemAxon
Polarizability	60.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kawahara, T., et al. (2013). Kawahara, T., et. al, J. Antibiotics, 66, 567 (2013). J. Antibiotics.

Showing NP-Card for MBJ-0010 (NP0042759)

MOL for NP0042759 (MBJ-0010)

3D MOL for NP0042759 (MBJ-0010)

3D SDF for NP0042759 (MBJ-0010)

3D-SDF for NP0042759 (MBJ-0010)

PDB for NP0042759 (MBJ-0010)

3D PDB for NP0042759 (MBJ-0010)

SMILES for NP0042759 (MBJ-0010)

INCHI for NP0042759 (MBJ-0010)

Structure for NP0042759 (MBJ-0010)

3D Structure for NP0042759 (MBJ-0010)