MiMeDB: Showing metabocard for LI-F07a (MMDBc0014918)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:50:21 UTC

Update Date

2022-08-31 06:38:27 UTC

Metabolite ID

MMDBc0014918

Metabolite Identification

Common Name

LI-F07a

Description

LI-F07a belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on LI-F07a.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107502D          

 76 77  0  0  1  0            999 V2000
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4582   -9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -9.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -9.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   -8.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -9.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1815   -8.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598  -10.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033  -10.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671  -10.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849  -10.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -9.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270  -10.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 28  3  1  1  0  0  0
 29  4  1  0  0  0  0
 30  5  1  6  0  0  0
 31 19  2  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  6  0  0  0
 34 26  1  1  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  1  1  0  0  0
 38 29  1  6  0  0  0
 39 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 28  1  0  0  0  0
 47 35  2  0  0  0  0
 48 46  2  0  0  0  0
 49 46  1  0  0  0  0
 50 24  1  0  0  0  0
 50 46  1  0  0  0  0
 51 28  1  0  0  0  0
 51 41  2  0  0  0  0
 52 33  1  0  0  0  0
 52 42  2  0  0  0  0
 53 34  1  0  0  0  0
 53 43  2  0  0  0  0
 54 36  2  0  0  0  0
 39 54  1  6  0  0  0
 55 37  1  0  0  0  0
 55 44  2  0  0  0  0
 56 38  1  0  0  0  0
 56 40  2  0  0  0  0
 29 57  1  6  0  0  0
 58 32  1  0  0  0  0
 59 35  1  0  0  0  0
 36 60  1  4  0  0  0
 40 61  1  4  0  0  0
 41 62  1  4  0  0  0
 42 63  1  4  0  0  0
 43 64  1  4  0  0  0
 44 65  1  4  0  0  0
 66 45  2  0  0  0  0
 67 30  1  0  0  0  0
 67 45  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 71 32  1  0  0  0  0
 33 72  1  1  0  0  0
 34 73  1  6  0  0  0
 37 74  1  6  0  0  0
 38 75  1  6  0  0  0
 39 76  1  6  0  0  0
M  END


  Mrv1652305152107502D          

 76 77  0  0  1  0            999 V2000
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4403   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4582   -9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9555   -9.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -9.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   -8.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -9.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1815   -8.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598  -10.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033  -10.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671  -10.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849  -10.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -9.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270  -10.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 28  3  1  1  0  0  0
 29  4  1  0  0  0  0
 30  5  1  6  0  0  0
 31 19  2  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  6  0  0  0
 34 26  1  1  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  1  1  0  0  0
 38 29  1  6  0  0  0
 39 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 28  1  0  0  0  0
 47 35  2  0  0  0  0
 48 46  2  0  0  0  0
 49 46  1  0  0  0  0
 50 24  1  0  0  0  0
 50 46  1  0  0  0  0
 51 28  1  0  0  0  0
 51 41  2  0  0  0  0
 52 33  1  0  0  0  0
 52 42  2  0  0  0  0
 53 34  1  0  0  0  0
 53 43  2  0  0  0  0
 54 36  2  0  0  0  0
 39 54  1  6  0  0  0
 55 37  1  0  0  0  0
 55 44  2  0  0  0  0
 56 38  1  0  0  0  0
 56 40  2  0  0  0  0
 29 57  1  6  0  0  0
 58 32  1  0  0  0  0
 59 35  1  0  0  0  0
 36 60  1  4  0  0  0
 40 61  1  4  0  0  0
 41 62  1  4  0  0  0
 42 63  1  4  0  0  0
 43 64  1  4  0  0  0
 44 65  1  4  0  0  0
 66 45  2  0  0  0  0
 67 30  1  0  0  0  0
 67 45  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 71 32  1  0  0  0  0
 33 72  1  1  0  0  0
 34 73  1  6  0  0  0
 37 74  1  6  0  0  0
 38 75  1  6  0  0  0
 39 76  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014918

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CCCCCCCCCCCCNC(N)=N)CC(O)=N[C@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(CCC2=CC=CC=C2)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@]([H])(C)C(=O)O[C@]1([H])C)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H76N10O11/c1-27(2)37-42(63)52-33(23-22-31-19-15-14-16-20-31)40(61)56-38(29(4)57)43(64)53-34(26-35(47)59)41(62)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)25-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,62)(H,52,63)(H,53,64)(H,54,60)(H,55,65)(H,56,61)(H4,48,49,50)/t28-,29-,30-,32?,33+,34-,37-,38-,39+/m1/s1

> <INCHI_KEY>
BBRGCPUXOUVUHQ-VNSQJUSDSA-N

> <FORMULA>
C46H76N10O11

> <MOLECULAR_WEIGHT>
945.173

> <EXACT_MASS>
944.569503307

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.74720218860415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.192919139416378

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1861476477342965

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.681966263191227

> <JCHEM_PKA_STRONGEST_BASIC>
12.26524145444077

> <JCHEM_POLAR_SURFACE_AREA>
368.2800000000001

> <JCHEM_REFRACTIVITY>
270.6561

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-(C-hydroxycarbonimidoylmethyl)-9-[(1R)-1-hydroxyethyl]-15-isopropyl-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.663 -15.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.139 -20.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.355 -18.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.568 -16.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.389 -16.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.584 -18.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.092 -18.345   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      20.072 -16.171   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -9.336 -22.330   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -8.002 -20.020   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -6.668 -22.330   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      18.108 -16.880   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      20.005 -25.410   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      20.005 -20.790   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      14.670 -22.330   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      17.338 -23.870   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      22.673 -23.870   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.739 -16.229   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.432 -20.314   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.366 -19.288   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.965 -20.153   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.959 -19.618   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      15.047 -17.121   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      16.004 -20.020   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.669 -23.100   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      20.005 -26.950   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      21.330 -20.034   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      16.004 -24.640   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      20.005 -23.870   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      17.544 -21.560   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14   15   16                                                       
CONECT   15   14   19                                                       
CONECT   16   14   20                                                       
CONECT   17   12   21                                                       
CONECT   18   13   24                                                       
CONECT   19   15   31                                                       
CONECT   20   16   31                                                       
CONECT   21   17   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   33                                                       
CONECT   24   18   50                                                       
CONECT   25   32   36                                                       
CONECT   26   34   35                                                       
CONECT   27    1    2   37                                                  
CONECT   28    3   45   51   68                                             
CONECT   29    4   38   57   69                                             
CONECT   30    5   39   67   70                                             
CONECT   31   19   20   22                                                  
CONECT   32   21   25   58   71                                             
CONECT   33   23   40   52   72                                             
CONECT   34   26   41   53   73                                             
CONECT   35   26   47   59                                                  
CONECT   36   25   54   60                                                  
CONECT   37   27   42   55   74                                             
CONECT   38   29   43   56   75                                             
CONECT   39   30   44   54   76                                             
CONECT   40   33   56   61                                                  
CONECT   41   34   51   62                                                  
CONECT   42   37   52   63                                                  
CONECT   43   38   53   64                                                  
CONECT   44   39   55   65                                                  
CONECT   45   28   66   67                                                  
CONECT   46   48   49   50                                                  
CONECT   47   35                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   24   46                                                       
CONECT   51   28   41                                                       
CONECT   52   33   42                                                       
CONECT   53   34   43                                                       
CONECT   54   36   39                                                       
CONECT   55   37   44                                                       
CONECT   56   38   40                                                       
CONECT   57   29                                                            
CONECT   58   32                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   44                                                            
CONECT   66   45                                                            
CONECT   67   30   45                                                       
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₇₆N₁₀O₁₁

Average Mass

945.173

Monoisotopic Mass

944.569503307

IUPAC Name

15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

Traditional Name

15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-(C-hydroxycarbonimidoylmethyl)-9-[(1R)-1-hydroxyethyl]-15-isopropyl-3,19-dimethyl-2-oxo-12-(2-phenylethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCCCCCCCCCCCNC(N)=N)CC(O)=N[C@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(CCC2=CC=CC=C2)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@]([H])(C)C(=O)O[C@]1([H])C)[C@@]([H])(C)O

InChI Identifier

InChI=1S/C46H76N10O11/c1-27(2)37-42(63)52-33(23-22-31-19-15-14-16-20-31)40(61)56-38(29(4)57)43(64)53-34(26-35(47)59)41(62)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)25-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,62)(H,52,63)(H,53,64)(H,54,60)(H,55,65)(H,56,61)(H4,48,49,50)/t28-,29-,30-,32?,33+,34-,37-,38-,39+/m1/s1

InChI Key

BBRGCPUXOUVUHQ-VNSQJUSDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Guanidine
Azacycle
Organoheterocyclic compound
Oxacycle
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Imine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.65	ALOGPS
logP	4.19	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	12.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.28 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	270.66 m³·mol⁻¹	ChemAxon
Polarizability	101.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587178

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for LI-F07a (MMDBc0014918)

MOL for #<Metabolite:0x00007fece162b788>

3D MOL for #<Metabolite:0x00007fece162b788>

3D SDF for #<Metabolite:0x00007fece162b788>

3D-SDF for #<Metabolite:0x00007fece162b788>

PDB for #<Metabolite:0x00007fece162b788>

3D PDB for #<Metabolite:0x00007fece162b788>

SMILES for #<Metabolite:0x00007fece162b788>

INCHI for #<Metabolite:0x00007fece162b788>

Structure for #<Metabolite:0x00007fece162b788>

3D Structure for #<Metabolite:0x00007fece162b788>