Showing metabocard for Aureobasidin T1 (MMDBc0018722)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:53:49 UTC
Update Date2022-08-31 06:44:26 UTC
Metabolite IDMMDBc0018722
Metabolite Identification
Common NameAureobasidin T1
DescriptionAureobasidin T1 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 Aureobasidin T1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed14354720>


  Mrv1652305152110532D          

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M  END
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3D MOL for #<Metabolite:0x00007fed14354720>

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3D SDF for #<Metabolite:0x00007fed14354720>

  Mrv1652305152110532D          

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    1.6223   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2348   -4.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5853   -3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5263   -4.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 83  1  6  0  0  0
 44 84  1  6  0  0  0
 45 85  1  6  0  0  0
 46 86  1  6  0  0  0
 47 87  1  6  0  0  0
 48 88  1  6  0  0  0
 49 89  1  1  0  0  0
 50 90  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018722

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@@]1([H])OC(=O)[C@@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@]([H])(C)CC)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1

> <INCHI_KEY>
RLMLFADXHJLPSQ-QLLGQPFOSA-N

> <FORMULA>
C60H92N8O11

> <MOLECULAR_WEIGHT>
1101.441

> <EXACT_MASS>
1100.688555814

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.60581716039708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-1,7,19-trihydroxy-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
8.182794682666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.520806289043787

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.029444470327475

> <JCHEM_PKA_STRONGEST_BASIC>
1.6584523780322844

> <JCHEM_POLAR_SURFACE_AREA>
245.84999999999997

> <JCHEM_REFRACTIVITY>
301.2645

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-1,7,19-trihydroxy-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fed14354720>
Download
PDB for #<Metabolite:0x00007fed14354720>
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      -2.348   0.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531 -12.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.819  -2.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.430   0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.740   0.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.792   1.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.941 -13.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.850 -14.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.101  -2.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.091  -9.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.182  -4.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.095  -4.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.434  -8.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.456  -3.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.296  -9.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.700  -5.791   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.702   0.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.554 -11.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.482 -15.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.698  -9.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.170 -16.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.438 -14.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.213 -10.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.675  -8.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.949  -7.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.816 -15.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.083 -13.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.704 -11.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.167  -8.590   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.013  -5.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.226  -8.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.340  -1.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.417 -13.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.173 -10.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.863  -1.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.769   0.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.417 -13.326   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.746  -1.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.068 -10.156   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.772 -14.139   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.681 -10.052   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.772  -2.666   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.374 -11.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.569  -5.391   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.150  -9.211   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.435  -2.195   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.255  -1.119   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.461 -12.118   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.560  -9.846   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.472  -6.113   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.002  -3.959   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.763  -1.429   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.937 -12.343   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.685 -11.060   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.728  -3.874   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.636  -7.749   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.080  -1.463   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.537 -10.997   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.429  -7.652   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.827  -5.381   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       3.249  -2.891   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -0.019 -11.136   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.478  -3.735   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -2.642  -9.521   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       0.232  -2.271   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       3.028 -10.687   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       5.161  -5.305   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -3.613  -6.598   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0      -4.958  -2.752   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.786  -0.278   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.370 -13.774   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.040 -11.792   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       7.108  -3.189   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -6.038  -8.385   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -1.036   0.076   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.022 -12.458   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       7.740  -8.459   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.559  -6.736   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       5.074  -8.384   0.000  0.00  0.00           O+0
HETATM   80  H   UNK     0      -5.057  -0.581   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.577 -10.466   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.296  -2.442   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.062 -12.675   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.646  -4.290   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.664 -10.672   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.789  -2.927   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.254  -0.809   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.985 -11.894   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.582  -8.694   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.516  -4.573   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   39                                                            
CONECT   11   60                                                            
CONECT   12   60                                                            
CONECT   13   64                                                            
CONECT   14   65                                                            
CONECT   15   66                                                            
CONECT   16   67                                                            
CONECT   17    1   38                                                       
CONECT   18    2   39                                                       
CONECT   19   21   22                                                       
CONECT   20   23   24                                                       
CONECT   21   19   26                                                       
CONECT   22   19   27                                                       
CONECT   23   20   28                                                       
CONECT   24   20   29                                                       
CONECT   25   30   31                                                       
CONECT   26   21   40                                                       
CONECT   27   22   40                                                       
CONECT   28   23   41                                                       
CONECT   29   24   41                                                       
CONECT   30   25   44                                                       
CONECT   31   25   68                                                       
CONECT   32   35   42                                                       
CONECT   33   40   43                                                       
CONECT   34   41   45                                                       
CONECT   35    3    4   32                                                  
CONECT   36    5    6   47                                                  
CONECT   37    7    8   48                                                  
CONECT   38    9   17   46   80                                             
CONECT   39   10   18   49   81                                             
CONECT   40   26   27   33                                                  
CONECT   41   28   29   34                                                  
CONECT   42   32   55   61   82                                             
CONECT   43   33   54   62   83                                             
CONECT   44   30   51   68   84                                             
CONECT   45   34   56   64   85                                             
CONECT   46   38   57   63   86                                             
CONECT   47   36   52   65   87                                             
CONECT   48   37   53   66   88                                             
CONECT   49   39   58   79   89                                             
CONECT   50   59   60   67   90                                             
CONECT   51   44   63   69                                                  
CONECT   52   47   61   70                                                  
CONECT   53   48   62   71                                                  
CONECT   54   43   64   72                                                  
CONECT   55   42   67   73                                                  
CONECT   56   45   68   74                                                  
CONECT   57   46   65   75                                                  
CONECT   58   49   66   76                                                  
CONECT   59   50   77   79                                                  
CONECT   60   11   12   50   78                                             
CONECT   61   42   52                                                       
CONECT   62   43   53                                                       
CONECT   63   46   51                                                       
CONECT   64   13   45   54                                                  
CONECT   65   14   47   57                                                  
CONECT   66   15   48   58                                                  
CONECT   67   16   50   55                                                  
CONECT   68   31   44   56                                                  
CONECT   69   51                                                            
CONECT   70   52                                                            
CONECT   71   53                                                            
CONECT   72   54                                                            
CONECT   73   55                                                            
CONECT   74   56                                                            
CONECT   75   57                                                            
CONECT   76   58                                                            
CONECT   77   59                                                            
CONECT   78   60                                                            
CONECT   79   49   59                                                       
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

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3D PDB for #<Metabolite:0x00007fed14354720>
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SMILES for #<Metabolite:0x00007fed14354720>
[H][C@](C)(CC)[C@@]1([H])OC(=O)[C@@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@]([H])(C)CC)C(C)(C)O
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INCHI for #<Metabolite:0x00007fed14354720>
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
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SynonymsNot Available
Molecular FormulaC60H92N8O11
Average Mass1101.441
Monoisotopic Mass1100.688555814
IUPAC Name(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-1,7,19-trihydroxy-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone
Traditional Name(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-1,7,19-trihydroxy-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@@]1([H])OC(=O)[C@@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@]([H])(C)CC)C(C)(C)O
InChI Identifier
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39+,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChI KeyRLMLFADXHJLPSQ-QLLGQPFOSA-N