NP-MRD: Showing NP-Card for Bacillamidin E (NP0018693)

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Record Information

Version

2.0

Created at

2021-01-06 03:20:34 UTC

Updated at

2021-07-15 17:28:54 UTC

NP-MRD ID

NP0018693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacillamidin E

Provided By

NPAtlas

Description

N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanimidic acid belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Bacillamidin E is found in Bacillus. Based on a literature review very few articles have been published on N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107413D          

 99101  0  0  0  0            999 V2000
    9.6212   -1.1677   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469   -0.4276   -0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7585    0.0624   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    0.7555    0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0520    0.1948    1.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3169    1.3098    2.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2979    0.7722    3.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2817   -0.1085    2.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5490    0.6344    1.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5351   -0.1917    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4207   -0.7404    1.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5625    0.2970    2.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4191   -0.3643    2.9192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5869   -1.2081    1.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010   -0.3976    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8458    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.9824   -0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.1497   -1.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230    0.0688   -2.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1098   -0.9623   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.0762   -4.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.8270   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9715   -2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6714   -0.1585   -3.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6964    0.5842   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6328   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.8860   -2.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    0.0413   -2.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.8412   -1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1747    1.0295   -2.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3851    1.8237   -2.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3319    1.3833   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    3.3218   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    0.1744   -0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5731   -0.0306    0.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1551   -0.6876    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -0.4121    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -1.0168    3.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   -1.9102    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -2.2093    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.1065    2.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.5883    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -1.8404    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6762   -2.6499   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582   -1.1413   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853   -1.5315   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -1.9298   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -0.4170   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900   -1.1202    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928   -0.1791   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    1.1688   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5375   -0.4180   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471    1.2792    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    1.4492   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -0.4784    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -0.3670    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    2.0535    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    1.8454    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    1.6212    3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.2305    3.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -0.4503    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.9930    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.8615    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    1.6097    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.0539    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4327   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -1.4733    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.2936    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.7943    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.0245    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -0.9737    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.4096    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.6521    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.0933    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -2.0177   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.8192   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.1102   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.0939   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -1.5184   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.8898   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.2893   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -0.9710   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    1.8131   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    0.0004   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    1.4277   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707    1.8014   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3006    1.9843   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3854    1.6052   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3341    0.3066   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894    3.8707   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128    3.5782   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    3.5972   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.7248   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    0.9501    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -0.7172   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    0.2944    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.7759    4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -2.3868    4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -3.4580    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 18  1  0  0  0  0
 45 34  1  0  0  0  0
 42 36  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  1  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
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  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
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  7 59  1  0  0  0  0
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  8 61  1  0  0  0  0
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  9 63  1  0  0  0  0
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M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    9.6212   -1.1677   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469   -0.4276   -0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7585    0.0624   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    0.7555    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520    0.1948    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    1.3098    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    0.7722    3.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -0.1085    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.6344    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.1917    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.7404    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.2970    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.3643    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.2081    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.3976    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8458    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.9824   -0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.1497   -1.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230    0.0688   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.9623   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.0762   -4.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.8270   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9715   -2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6714   -0.1585   -3.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6964    0.5842   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6328   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.8860   -2.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    0.0413   -2.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.8412   -1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1747    1.0295   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851    1.8237   -2.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3319    1.3833   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    3.3218   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    0.1744   -0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5731   -0.0306    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.6876    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -0.4121    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -1.0168    3.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   -1.9102    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -2.2093    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.1065    2.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.5883    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107413D          

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  1 46  1  0  0  0  0
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  4 53  1  0  0  0  0
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  5 55  1  0  0  0  0
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 41 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N2O8/c1-22(2)15-12-10-8-6-5-7-9-11-13-18-29(39)36-26-21-30(40)45-33(26)32(41)34(42)37-25(19-23(3)4)28-20-24-16-14-17-27(38)31(24)35(43)44-28/h14,16-17,22-23,25-26,28,32-33,38,41H,5-13,15,18-21H2,1-4H3,(H,36,39)(H,37,42)/t25-,26-,28-,32-,33-/m0/s1

> <INCHI_KEY>
BERAGSAGTUCEKR-MHMCFALESA-N

> <FORMULA>
C35H54N2O8

> <MOLECULAR_WEIGHT>
630.823

> <EXACT_MASS>
630.388016707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.96169382465861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanamide

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
7.018641601666669

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08389993402466

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.649212653089812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0156223940793665

> <JCHEM_POLAR_SURFACE_AREA>
151.26000000000002

> <JCHEM_REFRACTIVITY>
170.08209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 35 95  1  0
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 39 98  1  0
 41 99  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.621  -1.168  -0.970  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.747  -0.428  -0.263  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.758   0.062  -1.266  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.081   0.756   0.437  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.052   0.195   1.427  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.317   1.310   2.123  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.298   0.772   3.102  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.282  -0.109   2.443  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   0.634   1.361  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.535  -0.192   0.658  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.421  -0.740   1.473  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.563   0.297   2.138  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.419  -0.364   2.919  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.587  -1.208   1.959  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.001  -0.398   0.876  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.074   0.846   1.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.487  -0.982  -0.316  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.059  -0.150  -1.385  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.123   0.069  -2.342  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.110  -0.962  -3.381  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.451  -1.076  -4.515  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.086  -1.827  -2.895  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.001  -0.972  -2.181  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.671  -0.159  -3.289  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.696   0.584  -3.908  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.809   0.633  -2.757  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.706   1.886  -2.639  0.00  0.00           O+0
HETATM   28  N   UNK     0      -5.025   0.041  -2.373  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.150   0.841  -1.840  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.175   1.030  -2.896  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.385   1.824  -2.637  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.332   1.383  -1.574  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.069   3.322  -2.493  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.691   0.174  -0.619  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.573  -0.031   0.422  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.155  -0.688   1.596  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.627  -0.412   2.864  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.118  -1.017   3.991  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.146  -1.910   3.878  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.699  -2.209   2.624  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.720  -3.107   2.590  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.190  -1.588   1.498  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.738  -1.840   0.146  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.676  -2.650  -0.012  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.158  -1.141  -0.902  0.00  0.00           O+0
HETATM   46  H   UNK     0       9.985  -1.532  -1.936  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.137  -1.930  -0.334  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.810  -0.417  -1.209  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.190  -1.120   0.480  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.793  -0.179  -0.924  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.680   1.169  -1.393  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.537  -0.418  -2.257  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.847   1.279   1.040  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.616   1.449  -0.271  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.360  -0.478   0.891  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.636  -0.367   2.222  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.903   2.054   1.440  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.077   1.845   2.766  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.790   1.621   3.615  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.864   0.231   3.887  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.590  -0.450   3.257  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.770  -0.993   2.034  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.345   0.862   0.580  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.152   1.610   1.741  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.066  -1.054   0.192  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.153   0.433  -0.202  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.832  -1.473   2.182  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.755  -1.294   0.744  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.205   0.794   2.898  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.124   1.024   1.457  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.903  -0.974   3.702  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.818   0.410   3.404  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.218  -1.652   2.619  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.133  -2.093   1.585  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.432  -2.018  -0.423  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.409   0.819  -1.009  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.105  -0.110  -1.808  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.197   1.094  -2.706  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.768  -1.518  -1.641  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.075  -0.890  -4.011  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.159   1.289  -4.470  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.169  -0.971  -2.450  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.679   1.813  -1.531  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.539   0.000  -3.229  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.726   1.428  -3.853  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.971   1.801  -3.621  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.301   1.984  -0.638  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.385   1.605  -1.980  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.334   0.307  -1.455  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.989   3.871  -2.753  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.813   3.578  -1.466  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.213   3.597  -3.133  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.459   0.725  -0.099  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.096   0.950   0.666  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.844  -0.717  -0.072  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.811   0.294   2.969  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.680  -0.776   4.978  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.533  -2.387   4.756  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.246  -3.458   1.864  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   71   72                                             
CONECT   14   13   15   73   74                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   75                                                  
CONECT   18   17   19   23   76                                             
CONECT   19   18   20   77   78                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   18   79                                             
CONECT   24   23   25   26   80                                             
CONECT   25   24   81                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   82                                                  
CONECT   29   28   30   34   83                                             
CONECT   30   29   31   84   85                                             
CONECT   31   30   32   33   86                                             
CONECT   32   31   87   88   89                                             
CONECT   33   31   90   91   92                                             
CONECT   34   29   35   45   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   42                                                  
CONECT   37   36   38   96                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   40   98                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   99                                                       
CONECT   42   40   43   36                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   34                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   41                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
    9.6212   -1.1677   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469   -0.4276   -0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7585    0.0624   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    0.7555    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520    0.1948    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    1.3098    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    0.7722    3.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -0.1085    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.6344    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.1917    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.7404    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.2970    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.3643    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.2081    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.3976    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    0.8458    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.9824   -0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.1497   -1.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230    0.0688   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.9623   -3.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.0762   -4.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.8270   -2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9715   -2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6714   -0.1585   -3.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6964    0.5842   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6328   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.8860   -2.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    0.0413   -2.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.8412   -1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1747    1.0295   -2.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851    1.8237   -2.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3319    1.3833   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    3.3218   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    0.1744   -0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5731   -0.0306    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.6876    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -0.4121    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -1.0168    3.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   -1.9102    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -2.2093    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.1065    2.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.5883    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -1.8404    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6762   -2.6499   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1582   -1.1413   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853   -1.5315   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -1.9298   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -0.4170   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900   -1.1202    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928   -0.1791   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    1.1688   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5375   -0.4180   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471    1.2792    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    1.4492   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -0.4784    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -0.3670    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    2.0535    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    1.8454    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    1.6212    3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.2305    3.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -0.4503    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.9930    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.8615    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    1.6097    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.0539    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4327   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -1.4733    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.2936    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.7943    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.0245    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -0.9737    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.4096    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.6521    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.0933    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -2.0177   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.8192   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.1102   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.0939   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -1.5184   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.8898   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.2893   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -0.9710   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    1.8131   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    0.0004   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    1.4277   -3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707    1.8014   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3006    1.9843   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3854    1.6052   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3341    0.3066   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894    3.8707   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128    3.5782   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    3.5972   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    0.7248   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    0.9501    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -0.7172   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    0.2944    2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.7759    4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -2.3868    4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -3.4580    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2S,3S)-2-[(S)-Hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanimidate	Generator

Chemical Formula

C₃₅H₅₄N₂O₈

Average Mass

630.8230 Da

Monoisotopic Mass

630.38802 Da

IUPAC Name

N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanamide

Traditional Name

N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-13-methyltetradecanamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1CC2=C(C(=O)O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C35H54N2O8/c1-22(2)15-12-10-8-6-5-7-9-11-13-18-29(39)36-26-21-30(40)45-33(26)32(41)34(42)37-25(19-23(3)4)28-20-24-16-14-17-27(38)31(24)35(43)44-28/h14,16-17,22-23,25-26,28,32-33,38,41H,5-13,15,18-21H2,1-4H3,(H,36,39)(H,37,42)/t25-,26-,28-,32-,33-/m0/s1

InChI Key

BERAGSAGTUCEKR-MHMCFALESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus	NPAtlas	30208577

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.79	ALOGPS
logP	7.02	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.26 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	170.08 m³·mol⁻¹	ChemAxon
Polarizability	70.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023444

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bacillamidin E (NP0018693)

MOL for NP0018693 (Bacillamidin E)

3D MOL for NP0018693 (Bacillamidin E)

3D SDF for NP0018693 (Bacillamidin E)

3D-SDF for NP0018693 (Bacillamidin E)

PDB for NP0018693 (Bacillamidin E)

3D PDB for NP0018693 (Bacillamidin E)

SMILES for NP0018693 (Bacillamidin E)

INCHI for NP0018693 (Bacillamidin E)

Structure for NP0018693 (Bacillamidin E)

3D Structure for NP0018693 (Bacillamidin E)