Showing metabocard for Kailuin F (MMDBc0018647)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:48:52 UTC
Update Date2022-08-31 06:44:18 UTC
Metabolite IDMMDBc0018647
Metabolite Identification
Common NameKailuin F
DescriptionKailuin F 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 Kailuin F.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed144e0bc0>


  Mrv1652305152110482D          

 61 61  0  0  1  0            999 V2000
   -1.2481   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -8.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948  -10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -7.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744  -11.6902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3242   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -8.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -9.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0312  -10.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6058   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -7.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5722   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482  -10.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -9.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4304   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  6  0  0  0
 24 10  1  0  0  0  0
 25  8  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  6  0  0  0
 28 19  1  6  0  0  0
 29 21  1  6  0  0  0
 30 20  1  0  0  0  0
 31 24  1  6  0  0  0
 32 25  1  1  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 31  1  0  0  0  0
 38 27  1  0  0  0  0
 38 30  2  0  0  0  0
 39 28  1  0  0  0  0
 39 36  2  0  0  0  0
 40 29  1  0  0  0  0
 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  2  0  0  0  0
 43 21  1  0  0  0  0
 25 44  1  1  0  0  0
 30 45  1  4  0  0  0
 33 46  1  4  0  0  0
 34 47  1  4  0  0  0
 35 48  1  4  0  0  0
 36 49  1  4  0  0  0
 50 37  2  0  0  0  0
 51 26  1  0  0  0  0
 51 37  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
 24 54  1  1  0  0  0
 25 55  1  1  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fed144e0bc0>

Download
3D SDF for #<Metabolite:0x00007fed144e0bc0>

  Mrv1652305152110482D          

 61 61  0  0  1  0            999 V2000
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   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 17 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
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 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
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 24  7  1  6  0  0  0
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 25  8  1  0  0  0  0
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 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
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 25 55  1  1  0  0  0
 56 26  1  0  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018647

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CC1([H])CC(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1

> <INCHI_KEY>
GHEZHKUKWGKOHT-GUUSHFEPSA-N

> <FORMULA>
C37H65N5O9

> <MOLECULAR_WEIGHT>
723.953

> <EXACT_MASS>
723.478228693

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09997225869023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.605367952943788

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4868484685488927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.001715335430032

> <JCHEM_PKA_STRONGEST_BASIC>
2.04221039394527

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
195.36500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed144e0bc0>
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PDB for #<Metabolite:0x00007fed144e0bc0>
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      -2.330  -8.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.326 -13.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.494 -13.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.082 -15.892   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.920 -19.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.553 -17.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.110 -11.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.286 -21.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.996  -7.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.900 -14.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.338  -8.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.671  -7.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.005  -8.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.339  -7.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.672  -8.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.672  -9.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.339 -10.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.431 -16.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.910 -16.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.788 -11.412   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.217 -19.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.669 -15.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.127 -17.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.317 -13.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.139 -21.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.339 -11.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.019 -15.581   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.485 -17.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.792 -18.993   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.731 -12.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.743 -13.832   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.356 -20.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.801 -16.524   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.733 -16.301   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.999 -20.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.149 -19.353   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.535 -12.306   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.864 -13.903   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -0.277 -18.770   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       5.009 -18.050   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.525 -14.775   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       2.782 -21.462   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       6.435 -18.633   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.347 -23.348   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.270 -12.583   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.376 -15.941   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.158 -16.884   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.425 -21.102   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.366 -18.410   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.724 -10.997   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.753 -11.363   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       7.006  -7.313   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.211  -9.573   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.108 -12.666   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.069 -20.296   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.339 -13.473   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.210 -17.109   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.692 -15.718   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.574 -19.936   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.168 -14.415   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.564 -22.405   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   25                                                            
CONECT    9    1   11                                                       
CONECT   10    2   24                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   26                                                       
CONECT   18   22   27                                                       
CONECT   19   23   28                                                       
CONECT   20   26   30                                                       
CONECT   21   29   43                                                       
CONECT   22    3    4   18                                                  
CONECT   23    5    6   19                                                  
CONECT   24    7   10   31   54                                             
CONECT   25    8   32   44   55                                             
CONECT   26   17   20   51   56                                             
CONECT   27   18   33   38   57                                             
CONECT   28   19   34   39   58                                             
CONECT   29   21   35   40   59                                             
CONECT   30   20   38   45                                                  
CONECT   31   24   37   41   60                                             
CONECT   32   25   36   42   61                                             
CONECT   33   27   40   46                                                  
CONECT   34   28   41   47                                                  
CONECT   35   29   42   48                                                  
CONECT   36   32   39   49                                                  
CONECT   37   31   50   51                                                  
CONECT   38   27   30                                                       
CONECT   39   28   36                                                       
CONECT   40   29   33                                                       
CONECT   41   31   34                                                       
CONECT   42   32   35                                                       
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   37                                                            
CONECT   51   26   37                                                       
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

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3D PDB for #<Metabolite:0x00007fed144e0bc0>
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SMILES for #<Metabolite:0x00007fed144e0bc0>
[H]\C(CCCCCC)=C(/[H])CC1([H])CC(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC)[C@@]([H])(C)O
Download
INCHI for #<Metabolite:0x00007fed144e0bc0>
InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1
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SynonymsNot Available
Molecular FormulaC37H65N5O9
Average Mass723.953
Monoisotopic Mass723.478228693
IUPAC Name(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one
Traditional Name(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(/[H])CC1([H])CC(O)=N[C@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)O1)[C@@]([H])(C)CC)[C@@]([H])(C)O
InChI Identifier
InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1
InChI KeyGHEZHKUKWGKOHT-GUUSHFEPSA-N