Showing metabocard for Mathemycin A (MMDBc0015739)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 06:31:06 UTC
Update Date2025-10-07 16:06:27 UTC
Metabolite IDMMDBc0015739
Metabolite Identification
Common NameMathemycin A
DescriptionMathemycin A is a novel antifungal macrolactone belonging to the class of polyketides, specifically derived from Actinomycete species. This compound has garnered attention in the field of microbiology due to its potential therapeutic applications against fungal infections. The unique structure of Mathemycin A, characterized by its macrolactone ring, contributes to its biological activity, which has been demonstrated in various studies. Notably, it has shown promising antifungal properties, making it a candidate for further investigation in the development of antifungal agents. The discovery of Mathemycin A highlights the importance of Actinomycetes as a source of bioactive natural products, which continue to play a crucial role in the search for new pharmaceuticals. The significance of this compound is underscored by its identification in multiple studies, including those that describe its antifungal capabilities (PMID:9711222 , PMID:9711221 ). As research progresses, Mathemycin A may offer new insights into effective treatments for fungal infections, addressing a critical need in the medical field.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8dc509a2e0>


  Mrv1533004241501502D          

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M  END
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3D MOL for #<Metabolite:0x00007f8dc509a2e0>

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3D SDF for #<Metabolite:0x00007f8dc509a2e0>

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    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 84 92  1  0  0  0  0
 92 93  1  0  0  0  0
 82 94  1  0  0  0  0
 13 94  1  0  0  0  0
 94 95  1  0  0  0  0
 37 96  1  0  0  0  0
 31 97  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015739

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCCCCCN)CC(C)C1OC(=O)CCC(C)C(O)CCC=CC(C)C(O)C(C)=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(OC2OC(C)C(O)C(N)C2O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C71H132N2O24/c1-35(19-15-13-14-18-24-72)25-41(7)69-45(11)56(94-70-66(90)60(73)64(88)46(12)93-70)33-49(77)32-54(82)43(9)52(80)29-47(75)28-51(79)42(8)53(81)30-48(76)31-55(83)44(10)63(87)57(95-71-68(92)67(91)65(89)58(34-74)96-71)27-40(6)62(86)39(5)26-38(4)61(85)37(3)20-16-17-21-50(78)36(2)22-23-59(84)97-69/h16,20,26-27,35-37,39,41-58,60-71,74-83,85-92H,13-15,17-19,21-25,28-34,72-73H2,1-12H3

> <INCHI_KEY>
GBOWXIISIICSRF-UHFFFAOYSA-N

> <FORMULA>
C71H132N2O24

> <MOLECULAR_WEIGHT>
1397.827

> <EXACT_MASS>
1396.917003138

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
159.05879622434503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
38-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-40-(10-amino-4-methyldecan-2-yl)-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetraconta-9,13,17-trien-2-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.6819708049999982

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.669302119251856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08416251067615

> <JCHEM_PKA_STRONGEST_BASIC>
10.233524383328373

> <JCHEM_POLAR_SURFACE_AREA>
479.4000000000001

> <JCHEM_REFRACTIVITY>
365.2008999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
38-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-40-(10-amino-4-methyldecan-2-yl)-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetraconta-9,13,17-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f8dc509a2e0>
Download
PDB for #<Metabolite:0x00007f8dc509a2e0>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.762   8.946   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.136   9.401   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  24.640   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003  30.030   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  31.570   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337  32.340   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.337  33.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  34.650   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670  36.190   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  34.650   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  36.190   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  33.880   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  34.650   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  32.340   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336  31.570   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.670  30.030   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.670  31.570   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.004  29.260   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.670  26.950   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.672  24.640   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.004  20.020   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       7.574   7.224   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   94                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   97                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   96                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   39   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   94                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   92                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   84   93                                                  
CONECT   93   92                                                            
CONECT   94   82   13   95                                                  
CONECT   95   94                                                            
CONECT   96   37                                                            
CONECT   97   31                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  198    0
END

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3D PDB for #<Metabolite:0x00007f8dc509a2e0>
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SMILES for #<Metabolite:0x00007f8dc509a2e0>
CC(CCCCCCN)CC(C)C1OC(=O)CCC(C)C(O)CCC=CC(C)C(O)C(C)=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(OC2OC(C)C(O)C(N)C2O)C1C
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INCHI for #<Metabolite:0x00007f8dc509a2e0>
InChI=1S/C71H132N2O24/c1-35(19-15-13-14-18-24-72)25-41(7)69-45(11)56(94-70-66(90)60(73)64(88)46(12)93-70)33-49(77)32-54(82)43(9)52(80)29-47(75)28-51(79)42(8)53(81)30-48(76)31-55(83)44(10)63(87)57(95-71-68(92)67(91)65(89)58(34-74)96-71)27-40(6)62(86)39(5)26-38(4)61(85)37(3)20-16-17-21-50(78)36(2)22-23-59(84)97-69/h16,20,26-27,35-37,39,41-58,60-71,74-83,85-92H,13-15,17-19,21-25,28-34,72-73H2,1-12H3
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SynonymsNot Available
Molecular FormulaC71H132N2O24
Average Mass1397.827
Monoisotopic Mass1396.917003138
IUPAC Name38-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-40-(10-amino-4-methyldecan-2-yl)-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetraconta-9,13,17-trien-2-one
Traditional Name38-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-40-(10-amino-4-methyldecan-2-yl)-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetraconta-9,13,17-trien-2-one
CAS Registry NumberNot Available
SMILES
CC(CCCCCCN)CC(C)C1OC(=O)CCC(C)C(O)CCC=CC(C)C(O)C(C)=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(OC2OC(C)C(O)C(N)C2O)C1C
InChI Identifier
InChI=1S/C71H132N2O24/c1-35(19-15-13-14-18-24-72)25-41(7)69-45(11)56(94-70-66(90)60(73)64(88)46(12)93-70)33-49(77)32-54(82)43(9)52(80)29-47(75)28-51(79)42(8)53(81)30-48(76)31-55(83)44(10)63(87)57(95-71-68(92)67(91)65(89)58(34-74)96-71)27-40(6)62(86)39(5)26-38(4)61(85)37(3)20-16-17-21-50(78)36(2)22-23-59(84)97-69/h16,20,26-27,35-37,39,41-58,60-71,74-83,85-92H,13-15,17-19,21-25,28-34,72-73H2,1-12H3
InChI KeyGBOWXIISIICSRF-UHFFFAOYSA-N