Hmdb loader

Showing metabocard for Micafungin (HMDB0015272)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:55 UTC
HMDB IDHMDB0015272
Secondary Accession Numbers
  • HMDB15272
Metabolite Identification
Common NameMicafungin
DescriptionMicafungin is only found in individuals that have used or taken this drug. It is an antifungal drug. It belongs to the antifungal class of compounds known as echinocandins.Micafungin inhibits the synthesis of beta-1,3-D-glucan, an essential component of fungal cell walls which is not present in mammalian cells. It does this by inhibiting beta-1,3-D-glucan synthase.
Structure
Data?1582753278
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015272 (Micafungin)

  Mrv0541 02231215162D          

 89 95  0  0  0  0            999 V2000
    0.8659   -1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015272 (Micafungin)

HMDB0015272
     RDKit          3D
Micafungin
160166  0  0  0  0  0  0  0  0999 V2000
   19.4508   -1.1688   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6251   -1.3521    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009   -0.5463    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -0.7135    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0305   -0.2781    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156   -0.9409    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -0.6103    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0464   -1.2464    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104   -0.8879    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    0.0832    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015272 (Micafungin)

  Mrv0541 02231215162D          

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M  END
> <DATABASE_ID>
HMDB0015272

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

> <INCHI_KEY>
PIEUQSKUWLMALL-YABMTYFHSA-N

> <FORMULA>
C56H71N9O23S

> <MOLECULAR_WEIGHT>
1270.274

> <EXACT_MASS>
1269.438350313

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
128.21954434215644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzamido)-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-6.338448322891082

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049824673608214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188257305264612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.558083874308431

> <JCHEM_POLAR_SURFACE_AREA>
510.1400000000001

> <JCHEM_REFRACTIVITY>
303.07099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
micafungin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015272 (Micafungin)

HMDB0015272
     RDKit          3D
Micafungin
160166  0  0  0  0  0  0  0  0999 V2000
   19.4508   -1.1688   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6251   -1.3521    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009   -0.5463    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -0.7135    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0305   -0.2781    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156   -0.9409    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -0.6103    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0464   -1.2464    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104   -0.8879    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    0.0832    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371    0.4884    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2242    1.1649    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2658   -1.2745    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2720   -1.1855   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3443   -0.5839    1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4892    0.1990    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8661   -0.5003    2.6382 S   0  0  0  0  0  6  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015272 (Micafungin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM    6  C   UNK     0       2.062  -9.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.478  -5.332   0.000  0.00  0.00           C+0
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HETATM   77  C   UNK     0      24.725   3.083   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.435   0.419   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -2.601 -16.561   0.000  0.00  0.00           O+0
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HETATM   82  C   UNK     0      -1.526  -0.221   0.000  0.00  0.00           C+0
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HETATM   84  C   UNK     0      10.276  -7.505   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      27.502   0.092   0.000  0.00  0.00           C+0
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HETATM   88  C   UNK     0      27.214  -2.564   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      26.926  -5.212   0.000  0.00  0.00           C+0
CONECT    1    3    4   22                                                  
CONECT    2   17    5   40                                                  
CONECT    3    1    8   26                                                  
CONECT    4    1    7   45                                                  
CONECT    5    2   44    9                                                  
CONECT    6   13   11   20                                                  
CONECT    7    4   10   33                                                  
CONECT    8    3   14   50                                                  
CONECT    9   12   57    5                                                  
CONECT   10    7   13                                                       
CONECT   11    6   16                                                       
CONECT   12    9   18                                                       
CONECT   13    6   10   53                                                  
CONECT   14    8   30                                                       
CONECT   15   34   46   47   60                                             
CONECT   16   11   17   54                                                  
CONECT   17    2   16   41                                                  
CONECT   18   12   27   55                                                  
CONECT   19   24   25                                                       
CONECT   20    6   36   69                                                  
CONECT   21   24   23                                                       
CONECT   22    1   31                                                       
CONECT   23   21   48   25                                                  
CONECT   24   19   21   51                                                  
CONECT   25   19   23                                                       
CONECT   26    3   71   31                                                  
CONECT   27   18   38   32                                                  
CONECT   28   39   34   52                                                  
CONECT   29   32   49   56                                                  
CONECT   30   14   42   72                                                  
CONECT   31   22   82   26                                                  
CONECT   32   29   27                                                       
CONECT   33    7   35   74                                                  
CONECT   34   15   28                                                       
CONECT   35   33   43                                                       
CONECT   36   20   37   73                                                  
CONECT   37   36   39   59                                                  
CONECT   38   27   42                                                       
CONECT   39   28   37                                                       
CONECT   40    2   58                                                       
CONECT   41   17   58                                                       
CONECT   42   38   30   76                                                  
CONECT   43   35   61   70                                                  
CONECT   44    5                                                            
CONECT   45    4                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   23   67   68                                                  
CONECT   49   29   63   64                                                  
CONECT   50    8                                                            
CONECT   51   24   65   66                                                  
CONECT   52   62   79   28                                                  
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   29                                                            
CONECT   57    9   81   84                                                  
CONECT   58   41   80   40                                                  
CONECT   59   37   62                                                       
CONECT   60   15                                                            
CONECT   61   43                                                            
CONECT   62   52   59                                                       
CONECT   63   49   66                                                       
CONECT   64   49   65                                                       
CONECT   65   51   64                                                       
CONECT   66   63   51                                                       
CONECT   67   48   77                                                       
CONECT   68   48   78                                                       
CONECT   69   20                                                            
CONECT   70   43                                                            
CONECT   71   26                                                            
CONECT   72   30                                                            
CONECT   73   36                                                            
CONECT   74   33                                                            
CONECT   75   78   83   77                                                  
CONECT   76   42                                                            
CONECT   77   67   75                                                       
CONECT   78   75   68                                                       
CONECT   79   52                                                            
CONECT   80   58                                                            
CONECT   81   57                                                            
CONECT   82   31                                                            
CONECT   83   75   85                                                       
CONECT   84   57                                                            
CONECT   85   83   86                                                       
CONECT   86   85   88                                                       
CONECT   87   88   89                                                       
CONECT   88   87   86                                                       
CONECT   89   87                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  190    0
END
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3D PDB for HMDB0015272 (Micafungin)

COMPND    HMDB0015272
HETATM    1  C1  UNL     1      19.451  -1.169  -1.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.625  -1.352   0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1      19.201  -0.546   1.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.456  -0.713   2.470  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.031  -0.278   2.407  1.00  0.00           C  
HETATM    6  O1  UNL     1      16.216  -0.941   1.496  1.00  0.00           O  
HETATM    7  C6  UNL     1      14.887  -0.610   1.370  1.00  0.00           C  
HETATM    8  C7  UNL     1      14.046  -1.246   0.449  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.710  -0.888   0.351  1.00  0.00           C  
HETATM   10  C9  UNL     1      12.147   0.083   1.125  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.737   0.488   0.999  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.833   0.069   0.018  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.634   0.678   0.260  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.371   0.567  -0.444  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.224   1.165   0.074  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.016   1.071  -0.607  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.902   0.399  -1.800  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.567   0.357  -2.371  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.433   0.413  -3.598  1.00  0.00           O  
HETATM   20  N1  UNL     1       2.445   0.252  -1.521  1.00  0.00           N  
HETATM   21  C18 UNL     1       1.065   0.191  -1.882  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.566  -1.209  -2.117  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.860  -1.397  -2.432  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.607  -1.884  -1.343  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.575  -0.296  -3.139  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.103  -0.717  -4.384  1.00  0.00           O  
HETATM   27  N2  UNL     1      -2.827   0.119  -2.398  1.00  0.00           N  
HETATM   28  C22 UNL     1      -3.690   1.018  -2.842  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.693   1.704  -1.359  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.592   1.974  -3.267  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.914   3.350  -3.394  1.00  0.00           C  
HETATM   32  O6  UNL     1      -3.277   3.439  -4.636  1.00  0.00           O  
HETATM   33  C25 UNL     1      -5.061   4.290  -3.382  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.082   5.180  -4.594  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.326   3.442  -3.256  1.00  0.00           C  
HETATM   36  N3  UNL     1      -5.777   2.302  -2.498  1.00  0.00           N  
HETATM   37  C28 UNL     1      -6.257   1.708  -1.340  1.00  0.00           C  
HETATM   38  O7  UNL     1      -6.310   2.510  -0.307  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.716   0.354  -1.051  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.396  -0.261  -2.246  1.00  0.00           C  
HETATM   41  O8  UNL     1      -6.539  -0.337  -3.340  1.00  0.00           O  
HETATM   42  C31 UNL     1      -8.647   0.414  -2.690  1.00  0.00           C  
HETATM   43  C32 UNL     1      -9.193  -0.335  -3.882  1.00  0.00           C  
HETATM   44  N4  UNL     1      -8.501  -1.478  -4.331  1.00  0.00           N  
HETATM   45  O9  UNL     1     -10.233   0.034  -4.475  1.00  0.00           O  
HETATM   46  N5  UNL     1      -7.661   0.399   0.046  1.00  0.00           N  
HETATM   47  C33 UNL     1      -7.392   0.516   1.410  1.00  0.00           C  
HETATM   48  O10 UNL     1      -7.984   1.400   2.127  1.00  0.00           O  
HETATM   49  C34 UNL     1      -6.419  -0.332   2.176  1.00  0.00           C  
HETATM   50  C35 UNL     1      -7.096  -0.568   3.529  1.00  0.00           C  
HETATM   51  O11 UNL     1      -6.078  -1.150   4.347  1.00  0.00           O  
HETATM   52  C36 UNL     1      -8.163  -1.633   3.460  1.00  0.00           C  
HETATM   53  O12 UNL     1      -8.662  -1.859   4.738  1.00  0.00           O  
HETATM   54  C37 UNL     1      -9.252  -1.457   2.513  1.00  0.00           C  
HETATM   55  C38 UNL     1      -9.161  -2.162   1.311  1.00  0.00           C  
HETATM   56  C39 UNL     1     -10.149  -2.060   0.384  1.00  0.00           C  
HETATM   57  C40 UNL     1     -11.266  -1.275   0.582  1.00  0.00           C  
HETATM   58  O13 UNL     1     -12.272  -1.186  -0.386  1.00  0.00           O  
HETATM   59  C41 UNL     1     -11.344  -0.584   1.771  1.00  0.00           C  
HETATM   60  O14 UNL     1     -12.489   0.199   1.933  1.00  0.00           O  
HETATM   61  S1  UNL     1     -13.866  -0.500   2.638  1.00  0.00           S  
HETATM   62  O15 UNL     1     -13.461  -1.825   3.260  1.00  0.00           O  
HETATM   63  O16 UNL     1     -14.368   0.389   3.722  1.00  0.00           O  
HETATM   64  O17 UNL     1     -15.119  -0.709   1.542  1.00  0.00           O  
HETATM   65  C42 UNL     1     -10.358  -0.676   2.711  1.00  0.00           C  
HETATM   66  N6  UNL     1      -5.187   0.424   2.365  1.00  0.00           N  
HETATM   67  C43 UNL     1      -3.892  -0.041   2.549  1.00  0.00           C  
HETATM   68  O18 UNL     1      -3.319   0.423   3.618  1.00  0.00           O  
HETATM   69  C44 UNL     1      -3.066  -0.947   1.763  1.00  0.00           C  
HETATM   70  C45 UNL     1      -3.613  -2.346   1.535  1.00  0.00           C  
HETATM   71  C46 UNL     1      -3.400  -3.024   2.858  1.00  0.00           C  
HETATM   72  O19 UNL     1      -2.969  -4.340   2.696  1.00  0.00           O  
HETATM   73  C47 UNL     1      -2.336  -2.180   3.525  1.00  0.00           C  
HETATM   74  N7  UNL     1      -1.821  -1.321   2.410  1.00  0.00           N  
HETATM   75  C48 UNL     1      -0.512  -0.988   2.038  1.00  0.00           C  
HETATM   76  O20 UNL     1       0.331  -1.949   2.466  1.00  0.00           O  
HETATM   77  C49 UNL     1       0.105   0.110   1.330  1.00  0.00           C  
HETATM   78  C50 UNL     1       0.691   1.170   2.243  1.00  0.00           C  
HETATM   79  C51 UNL     1      -0.231   2.275   2.607  1.00  0.00           C  
HETATM   80  O21 UNL     1       1.210   0.540   3.362  1.00  0.00           O  
HETATM   81  N8  UNL     1      -0.454   0.704   0.172  1.00  0.00           N  
HETATM   82  C52 UNL     1       0.222   1.030  -1.044  1.00  0.00           C  
HETATM   83  O22 UNL     1       0.042   2.247  -1.440  1.00  0.00           O  
HETATM   84  C53 UNL     1       6.018  -0.194  -2.326  1.00  0.00           C  
HETATM   85  C54 UNL     1       7.239  -0.101  -1.638  1.00  0.00           C  
HETATM   86  N9  UNL     1       8.835   1.445   1.370  1.00  0.00           N  
HETATM   87  O23 UNL     1      10.064   1.304   1.760  1.00  0.00           O  
HETATM   88  C55 UNL     1      12.973   0.718   2.038  1.00  0.00           C  
HETATM   89  C56 UNL     1      14.308   0.364   2.142  1.00  0.00           C  
HETATM   90  H1  UNL     1      19.004  -1.785  -2.025  1.00  0.00           H  
HETATM   91  H2  UNL     1      19.347  -0.108  -1.514  1.00  0.00           H  
HETATM   92  H3  UNL     1      20.477  -1.480  -0.986  1.00  0.00           H  
HETATM   93  H4  UNL     1      17.594  -1.048  -0.224  1.00  0.00           H  
HETATM   94  H5  UNL     1      18.595  -2.422   0.370  1.00  0.00           H  
HETATM   95  H6  UNL     1      19.280   0.545   0.945  1.00  0.00           H  
HETATM   96  H7  UNL     1      20.273  -0.863   1.322  1.00  0.00           H  
HETATM   97  H8  UNL     1      18.951  -0.016   3.217  1.00  0.00           H  
HETATM   98  H9  UNL     1      18.486  -1.758   2.860  1.00  0.00           H  
HETATM   99  H10 UNL     1      16.566  -0.316   3.429  1.00  0.00           H  
HETATM  100  H11 UNL     1      17.072   0.837   2.192  1.00  0.00           H  
HETATM  101  H12 UNL     1      14.504  -2.016  -0.159  1.00  0.00           H  
HETATM  102  H13 UNL     1      12.085  -1.415  -0.375  1.00  0.00           H  
HETATM  103  H14 UNL     1      10.052  -0.610  -0.777  1.00  0.00           H  
HETATM  104  H15 UNL     1       6.333   1.685   1.017  1.00  0.00           H  
HETATM  105  H16 UNL     1       4.177   1.575  -0.105  1.00  0.00           H  
HETATM  106  H17 UNL     1       2.651   0.230  -0.486  1.00  0.00           H  
HETATM  107  H18 UNL     1       1.040   0.631  -2.933  1.00  0.00           H  
HETATM  108  H19 UNL     1       1.180  -1.590  -2.991  1.00  0.00           H  
HETATM  109  H20 UNL     1       0.925  -1.841  -1.274  1.00  0.00           H  
HETATM  110  H21 UNL     1      -0.910  -2.285  -3.153  1.00  0.00           H  
HETATM  111  H22 UNL     1      -0.984  -2.516  -0.871  1.00  0.00           H  
HETATM  112  H23 UNL     1      -0.928   0.533  -3.350  1.00  0.00           H  
HETATM  113  H24 UNL     1      -2.863  -1.318  -4.228  1.00  0.00           H  
HETATM  114  H25 UNL     1      -2.871  -0.462  -1.489  1.00  0.00           H  
HETATM  115  H26 UNL     1      -4.982   1.817  -4.339  1.00  0.00           H  
HETATM  116  H27 UNL     1      -3.153   3.520  -2.637  1.00  0.00           H  
HETATM  117  H28 UNL     1      -2.399   3.839  -4.567  1.00  0.00           H  
HETATM  118  H29 UNL     1      -4.966   4.969  -2.499  1.00  0.00           H  
HETATM  119  H30 UNL     1      -5.021   6.258  -4.327  1.00  0.00           H  
HETATM  120  H31 UNL     1      -6.018   4.986  -5.171  1.00  0.00           H  
HETATM  121  H32 UNL     1      -4.240   4.968  -5.277  1.00  0.00           H  
HETATM  122  H33 UNL     1      -6.669   3.057  -4.213  1.00  0.00           H  
HETATM  123  H34 UNL     1      -7.032   4.047  -2.685  1.00  0.00           H  
HETATM  124  H35 UNL     1      -5.912  -0.355  -0.765  1.00  0.00           H  
HETATM  125  H36 UNL     1      -7.682  -1.334  -2.022  1.00  0.00           H  
HETATM  126  H37 UNL     1      -6.824   0.211  -4.087  1.00  0.00           H  
HETATM  127  H38 UNL     1      -8.385   1.436  -3.065  1.00  0.00           H  
HETATM  128  H39 UNL     1      -9.473   0.455  -1.983  1.00  0.00           H  
HETATM  129  H40 UNL     1      -8.433  -2.302  -3.661  1.00  0.00           H  
HETATM  130  H41 UNL     1      -8.051  -1.602  -5.248  1.00  0.00           H  
HETATM  131  H42 UNL     1      -8.684   0.351  -0.211  1.00  0.00           H  
HETATM  132  H43 UNL     1      -6.325  -1.301   1.706  1.00  0.00           H  
HETATM  133  H44 UNL     1      -7.406   0.360   4.023  1.00  0.00           H  
HETATM  134  H45 UNL     1      -6.242  -2.101   4.510  1.00  0.00           H  
HETATM  135  H46 UNL     1      -7.596  -2.593   3.231  1.00  0.00           H  
HETATM  136  H47 UNL     1      -9.579  -1.522   4.781  1.00  0.00           H  
HETATM  137  H48 UNL     1      -8.296  -2.792   1.110  1.00  0.00           H  
HETATM  138  H49 UNL     1     -10.105  -2.607  -0.578  1.00  0.00           H  
HETATM  139  H50 UNL     1     -12.221  -1.687  -1.258  1.00  0.00           H  
HETATM  140  H51 UNL     1     -14.823  -0.913   0.627  1.00  0.00           H  
HETATM  141  H52 UNL     1     -10.463  -0.107   3.627  1.00  0.00           H  
HETATM  142  H53 UNL     1      -5.330   1.482   2.354  1.00  0.00           H  
HETATM  143  H54 UNL     1      -2.851  -0.553   0.786  1.00  0.00           H  
HETATM  144  H55 UNL     1      -4.533  -2.453   1.033  1.00  0.00           H  
HETATM  145  H56 UNL     1      -2.838  -2.833   0.860  1.00  0.00           H  
HETATM  146  H57 UNL     1      -4.357  -3.040   3.374  1.00  0.00           H  
HETATM  147  H58 UNL     1      -2.335  -4.384   1.920  1.00  0.00           H  
HETATM  148  H59 UNL     1      -2.681  -1.598   4.376  1.00  0.00           H  
HETATM  149  H60 UNL     1      -1.543  -2.852   3.904  1.00  0.00           H  
HETATM  150  H61 UNL     1       1.088  -0.380   0.907  1.00  0.00           H  
HETATM  151  H62 UNL     1       1.600   1.644   1.743  1.00  0.00           H  
HETATM  152  H63 UNL     1       0.155   2.701   3.582  1.00  0.00           H  
HETATM  153  H64 UNL     1      -1.252   1.955   2.811  1.00  0.00           H  
HETATM  154  H65 UNL     1      -0.172   3.129   1.895  1.00  0.00           H  
HETATM  155  H66 UNL     1       0.831   0.860   4.215  1.00  0.00           H  
HETATM  156  H67 UNL     1      -1.469   0.985   0.163  1.00  0.00           H  
HETATM  157  H68 UNL     1       5.958  -0.722  -3.244  1.00  0.00           H  
HETATM  158  H69 UNL     1       8.119  -0.572  -2.048  1.00  0.00           H  
HETATM  159  H70 UNL     1      12.564   1.510   2.677  1.00  0.00           H  
HETATM  160  H71 UNL     1      14.924   0.894   2.874  1.00  0.00           H  
CONECT    1    2   90   91   92
CONECT    2    3   93   94
CONECT    3    4   95   96
CONECT    4    5   97   98
CONECT    5    6   99  100
CONECT    6    7
CONECT    7    8    8   89
CONECT    8    9  101
CONECT    9   10   10  102
CONECT   10   11   88
CONECT   11   12   12   87
CONECT   12   13  103
CONECT   13   14   86   86
CONECT   14   15   15   85
CONECT   15   16  104
CONECT   16   17   17  105
CONECT   17   18   84
CONECT   18   19   19   20
CONECT   20   21  106
CONECT   21   22   82  107
CONECT   22   23  108  109
CONECT   23   24   25  110
CONECT   24  111
CONECT   25   26   27  112
CONECT   26  113
CONECT   27   28  114
CONECT   28   29   29   30
CONECT   30   31   36  115
CONECT   31   32   33  116
CONECT   32  117
CONECT   33   34   35  118
CONECT   34  119  120  121
CONECT   35   36  122  123
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   46  124
CONECT   40   41   42  125
CONECT   41  126
CONECT   42   43  127  128
CONECT   43   44   45   45
CONECT   44  129  130
CONECT   46   47  131
CONECT   47   48   48   49
CONECT   49   50   66  132
CONECT   50   51   52  133
CONECT   51  134
CONECT   52   53   54  135
CONECT   53  136
CONECT   54   55   55   65
CONECT   55   56  137
CONECT   56   57   57  138
CONECT   57   58   59
CONECT   58  139
CONECT   59   60   65   65
CONECT   60   61
CONECT   61   62   62   63   63
CONECT   61   64
CONECT   64  140
CONECT   65  141
CONECT   66   67  142
CONECT   67   68   68   69
CONECT   69   70   74  143
CONECT   70   71  144  145
CONECT   71   72   73  146
CONECT   72  147
CONECT   73   74  148  149
CONECT   74   75
CONECT   75   76   76   77
CONECT   77   78   81  150
CONECT   78   79   80  151
CONECT   79  152  153  154
CONECT   80  155
CONECT   81   82  156
CONECT   82   83   83
CONECT   84   85   85  157
CONECT   85  158
CONECT   86   87
CONECT   88   89   89  159
CONECT   89  160
END
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SMILES for HMDB0015272 (Micafungin)

CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O
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INCHI for HMDB0015272 (Micafungin)

InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MycamineChEBI
FK-463HMDB
Micafungin sodiumHMDB
Chemical FormulaC56H71N9O23S
Average Molecular Weight1270.274
Monoisotopic Molecular Weight1269.438350313
IUPAC Name{5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzamido)-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
Traditional Namemicafungin
CAS Registry Number235114-32-6
SMILES
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O
InChI Identifier
InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1
InChI KeyPIEUQSKUWLMALL-YABMTYFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Phenylsulfate
  • Alpha-amino acid or derivatives
  • Arylsulfate
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Heteroaromatic compound
  • Isoxazole
  • Organic sulfuric acid or derivatives
  • Azole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Primary carboxylic acid amide
  • Lactam
  • Ether
  • Azacycle
  • Oxacycle
  • Alkanolamine
  • Organoheterocyclic compound
  • Polyol
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.22 g/LNot Available
LogP-1.5Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+314.88330932474
DeepCCS[M-H]-313.15930932474
DeepCCS[M-2H]-347.19130932474
DeepCCS[M+Na]+321.2130932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01141 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01141 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01141
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID419105
KEGG Compound IDC15819
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMicafungin
METLIN IDNot Available
PubChem Compound477468
PDB IDNot Available
ChEBI ID600520
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sucher AJ, Chahine EB, Balcer HE: Echinocandins: the newest class of antifungals. Ann Pharmacother. 2009 Oct;43(10):1647-57. doi: 10.1345/aph.1M237. Epub 2009 Sep 1. [PubMed:19724014 ]
  2. Morris MI, Villmann M: Echinocandins in the management of invasive fungal infections, part 1. Am J Health Syst Pharm. 2006 Sep 15;63(18):1693-703. [PubMed:16960253 ]
  3. Morris MI, Villmann M: Echinocandins in the management of invasive fungal infections, Part 2. Am J Health Syst Pharm. 2006 Oct 1;63(19):1813-20. [PubMed:16990627 ]
  4. Groll AH, Stergiopoulou T, Roilides E, Walsh TJ: Micafungin: pharmacology, experimental therapeutics and clinical applications. Expert Opin Investig Drugs. 2005 Apr;14(4):489-509. [PubMed:15882123 ]
  5. Wiederhold NP, Lewis JS 2nd: The echinocandin micafungin: a review of the pharmacology, spectrum of activity, clinical efficacy and safety. Expert Opin Pharmacother. 2007 Jun;8(8):1155-66. [PubMed:17516879 ]
  6. Grover ND: Echinocandins: A ray of hope in antifungal drug therapy. Indian J Pharmacol. 2010 Feb;42(1):9-11. doi: 10.4103/0253-7613.62396. [PubMed:20606829 ]
  7. Chandrasekar PH, Sobel JD: Micafungin: a new echinocandin. Clin Infect Dis. 2006 Apr 15;42(8):1171-8. Epub 2006 Mar 14. [PubMed:16575738 ]
  8. Ikeda F, Tanaka S, Ohki H, Matsumoto S, Maki K, Katashima M, Barrett D, Aoki Y: Role of micafungin in the antifungal armamentarium. Curr Med Chem. 2007;14(11):1263-75. [PubMed:17504145 ]
  9. Vehreschild JJ, Cornely OA: Micafungin sodium, the second of the echinocandin class of antifungals: theory and practice. Future Microbiol. 2006 Aug;1(2):161-70. [PubMed:17661660 ]
  10. Bormann AM, Morrison VA: Review of the pharmacology and clinical studies of micafungin. Drug Des Devel Ther. 2009 Dec 29;3:295-302. [PubMed:20054447 ]

Enzymes

Enzyme Details
1. Catechol O-methyltransferase
General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
References
  1. Groll AH, Stergiopoulou T, Roilides E, Walsh TJ: Micafungin: pharmacology, experimental therapeutics and clinical applications. Expert Opin Investig Drugs. 2005 Apr;14(4):489-509. [PubMed:15882123 ]
  2. Wiederhold NP, Lewis JS 2nd: The echinocandin micafungin: a review of the pharmacology, spectrum of activity, clinical efficacy and safety. Expert Opin Pharmacother. 2007 Jun;8(8):1155-66. [PubMed:17516879 ]
Enzyme Details
2. Arylsulfatase A
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes cerebroside sulfate.
Gene Name:
ARSA
Uniprot ID:
P15289
Molecular weight:
53805.87
References
  1. Groll AH, Stergiopoulou T, Roilides E, Walsh TJ: Micafungin: pharmacology, experimental therapeutics and clinical applications. Expert Opin Investig Drugs. 2005 Apr;14(4):489-509. [PubMed:15882123 ]
  2. Wiederhold NP, Lewis JS 2nd: The echinocandin micafungin: a review of the pharmacology, spectrum of activity, clinical efficacy and safety. Expert Opin Pharmacother. 2007 Jun;8(8):1155-66. [PubMed:17516879 ]