MiMeDB: Showing metabocard for Aplasmomycin C (MMDBc0021099)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:13:48 UTC

Update Date

2025-10-07 16:07:08 UTC

Metabolite ID

MMDBc0021099

Metabolite Identification

Common Name

Aplasmomycin C

Description

Aplasmomycin C is a member of the polyketide chemical class. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113132D          

 79 86  0  0  1  0            999 V2000
   12.3409    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808    7.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8399   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900    5.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2834    2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535    2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327    4.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4210    3.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6727   -0.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2615    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1472    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4319    3.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5802    1.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1277    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454    3.7060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3256    0.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4961    2.2814    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    8.2086    6.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   -2.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267    4.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    5.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4595   -1.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0019    1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9281    1.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694    3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0208    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    3.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6262    2.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 78  1  6  0  0  0
 38 79  1  6  0  0  0
M  CHG  1  45  -1
M  END


  Mrv1652305152113132D          

 79 86  0  0  1  0            999 V2000
   12.3409    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8874    1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    5.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7245    0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9281    1.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694    3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589    0.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0208    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    3.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6262    2.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859    0.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    3.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41  7  1  0  0  0  0
 41  8  1  0  0  0  0
 41 33  1  0  0  0  0
 41 35  1  0  0  0  0
 42  9  1  0  0  0  0
 42 10  1  0  0  0  0
 42 34  1  0  0  0  0
 42 36  1  0  0  0  0
 43 23  1  0  0  0  0
 43 37  1  0  0  0  0
 44 24  1  0  0  0  0
 44 38  1  0  0  0  0
 46 27  2  0  0  0  0
 47 28  2  0  0  0  0
 48 39  2  0  0  0  0
 49 40  2  0  0  0  0
 50 25  1  0  0  0  0
 50 29  1  0  0  0  0
 51 26  1  0  0  0  0
 51 30  1  0  0  0  0
 52 27  1  0  0  0  0
 33 52  1  1  0  0  0
 53 28  1  0  0  0  0
 34 53  1  1  0  0  0
 54 31  1  0  0  0  0
 54 39  1  0  0  0  0
 55 32  1  0  0  0  0
 55 40  1  0  0  0  0
 56 35  1  0  0  0  0
 56 43  1  0  0  0  0
 57 36  1  0  0  0  0
 57 44  1  0  0  0  0
 58 37  1  0  0  0  0
 58 45  1  0  0  0  0
 59 38  1  0  0  0  0
 59 45  1  0  0  0  0
 43 60  1  1  0  0  0
 60 45  1  0  0  0  0
 44 61  1  1  0  0  0
 61 45  1  0  0  0  0
 62 11  1  0  0  0  0
 63 12  1  0  0  0  0
 64 13  1  0  0  0  0
 65 14  1  0  0  0  0
 23 66  1  6  0  0  0
 24 67  1  6  0  0  0
 25 68  1  6  0  0  0
 26 69  1  6  0  0  0
 29 70  1  1  0  0  0
 30 71  1  1  0  0  0
 31 72  1  1  0  0  0
 32 73  1  1  0  0  0
 33 74  1  1  0  0  0
 34 75  1  1  0  0  0
 35 76  1  1  0  0  0
 36 77  1  1  0  0  0
 37 78  1  6  0  0  0
 38 79  1  6  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
MMDBc0021099

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\[C@]2([H])C[C@]([H])(OC(=O)[C@@]3([H])O[B-]45O[C@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@]6([H])C)\C([H])=C([H])/C[C@]([H])(OC(C)=O)C(C)(C)[C@]6([H])CC[C@@]([H])(C)[C@@]3(O4)O6)[C@]3(O5)O[C@@]([H])(CC[C@@]3([H])C)C(C)(C)[C@]([H])(C1)OC(C)=O)[C@@]([H])(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11-,14-12-/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44+,45?/m1/s1

> <INCHI_KEY>
ALZCWBWMDGBRCS-QGBRPIARSA-N

> <FORMULA>
C44H64BO16

> <MOLECULAR_WEIGHT>
859.79

> <EXACT_MASS>
859.42929

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.71178939076522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.714399999999999

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_BASIC>
-3.440231143692435

> <JCHEM_POLAR_SURFACE_AREA>
179.03999999999996

> <JCHEM_REFRACTIVITY>
208.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide

> <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      23.036   8.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.752  -0.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.042   7.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.174   2.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.698  13.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.835  -3.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.972  10.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.689   9.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.394  -1.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.554  -1.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.950   9.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.052   0.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.131   7.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.329   2.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.216  10.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.210  -0.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.930   9.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.264  -1.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.395   9.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.754  -1.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.796   4.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.100   5.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.528   8.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.289  -0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.503   6.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.079   3.924   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.861  12.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.347  -3.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.245   3.741   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.858   6.370   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.053   5.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.637   3.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.725   9.858   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.656  -0.935   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.155   8.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.808   0.478   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.340   6.046   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.883   2.312   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.638   6.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.332   2.363   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.654   8.597   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.420   0.092   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.058   6.918   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.275   1.642   0.000  0.00  0.00           C+0
HETATM   45  B   UNK     0      19.593   4.259   0.000  0.00  0.00           B-1
HETATM   46  O   UNK     0      15.323  12.600   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.949  -4.999   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      23.570   7.997   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.950   0.871   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      27.248   4.963   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.610   5.409   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.562  11.151   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.258  -2.423   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.103   6.883   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.937   3.068   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.016   7.513   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.917   0.668   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.108   4.568   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.112   3.823   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.927   5.728   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      20.323   2.829   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0      12.820  10.317   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      27.486   0.092   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.690   8.475   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      27.866   2.088   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      22.156   6.985   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      17.470   1.169   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      28.039   6.425   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.559   4.171   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      27.709   3.261   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.540   7.167   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      23.569   5.368   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.196   2.461   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.888   8.565   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      24.054   0.553   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      18.260   6.840   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      21.065   1.996   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      22.603   5.165   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      19.245   3.031   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   41                                                            
CONECT    8   41                                                            
CONECT    9   42                                                            
CONECT   10   42                                                            
CONECT   11   13   15   62                                                  
CONECT   12   14   16   63                                                  
CONECT   13   11   30   64                                                  
CONECT   14   12   29   65                                                  
CONECT   15   11   33                                                       
CONECT   16   12   34                                                       
CONECT   17   19   23                                                       
CONECT   18   20   24                                                       
CONECT   19   17   35                                                       
CONECT   20   18   36                                                       
CONECT   21   29   31                                                       
CONECT   22   30   32                                                       
CONECT   23    1   17   43   66                                             
CONECT   24    2   18   44   67                                             
CONECT   25    3   31   50   68                                             
CONECT   26    4   32   51   69                                             
CONECT   27    5   46   52                                                  
CONECT   28    6   47   53                                                  
CONECT   29   14   21   50   70                                             
CONECT   30   13   22   51   71                                             
CONECT   31   21   25   54   72                                             
CONECT   32   22   26   55   73                                             
CONECT   33   15   41   52   74                                             
CONECT   34   16   42   53   75                                             
CONECT   35   19   41   56   76                                             
CONECT   36   20   42   57   77                                             
CONECT   37   39   43   58   78                                             
CONECT   38   40   44   59   79                                             
CONECT   39   37   48   54                                                  
CONECT   40   38   49   55                                                  
CONECT   41    7    8   33   35                                             
CONECT   42    9   10   34   36                                             
CONECT   43   23   37   56   60                                             
CONECT   44   24   38   57   61                                             
CONECT   45   58   59   60   61                                             
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50   25   29                                                       
CONECT   51   26   30                                                       
CONECT   52   27   33                                                       
CONECT   53   28   34                                                       
CONECT   54   31   39                                                       
CONECT   55   32   40                                                       
CONECT   56   35   43                                                       
CONECT   57   36   44                                                       
CONECT   58   37   45                                                       
CONECT   59   38   45                                                       
CONECT   60   43   45                                                       
CONECT   61   44   45                                                       
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

Synonyms

Not Available

Molecular Formula

C₄₄H₆₄BO₁₆

Average Mass

859.79

Monoisotopic Mass

859.42929

IUPAC Name

(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\[C@]2([H])C[C@]([H])(OC(=O)[C@@]3([H])O[B-]45O[C@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@]6([H])C)\C([H])=C([H])/C[C@]([H])(OC(C)=O)C(C)(C)[C@]6([H])CC[C@@]([H])(C)[C@@]3(O4)O6)[C@]3(O5)O[C@@]([H])(CC[C@@]3([H])C)C(C)(C)[C@]([H])(C1)OC(C)=O)[C@@]([H])(C)O2

InChI Identifier

InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11-,14-12-/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44+,45?/m1/s1

InChI Key

ALZCWBWMDGBRCS-QGBRPIARSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	179.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	208.99 m³·mol⁻¹	ChemAxon
Polarizability	88.71 Å³	ChemAxon
Number of Rings	8	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	22.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	54.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1180.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1264.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1599.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	408.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	5951.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	120.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	713.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1207.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	390.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	222.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	342.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	224.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	302.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	788.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	3676.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2678.9

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Aplasmomycin C (MMDBc0021099)

MOL for #<Metabolite:0x00007fc95462d250>

3D MOL for #<Metabolite:0x00007fc95462d250>

3D SDF for #<Metabolite:0x00007fc95462d250>

3D-SDF for #<Metabolite:0x00007fc95462d250>

PDB for #<Metabolite:0x00007fc95462d250>

3D PDB for #<Metabolite:0x00007fc95462d250>

SMILES for #<Metabolite:0x00007fc95462d250>

INCHI for #<Metabolite:0x00007fc95462d250>

Structure for #<Metabolite:0x00007fc95462d250>

3D Structure for #<Metabolite:0x00007fc95462d250>