Showing metabocard for Pseudodesmin B (MMDBc0010157)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:25:46 UTC
Update Date2022-08-31 06:31:18 UTC
Metabolite IDMMDBc0010157
Metabolite Identification
Common NamePseudodesmin B
Description(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2ea9cc28>


  Mrv1652305152104252D          

 89 89  0  0  1  0            999 V2000
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    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    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
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M  END
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3D MOL for #<Metabolite:0x00007fdb2ea9cc28>

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3D SDF for #<Metabolite:0x00007fdb2ea9cc28>

  Mrv1652305152104252D          

 89 89  0  0  1  0            999 V2000
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    6.4302   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    8.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   13.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    9.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   11.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   11.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  6  0  0  0
 33 18  1  0  0  0  0
 33 24  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  6  0  0  0
 37 23  1  1  0  0  0
 38 25  1  1  0  0  0
 39 26  1  1  0  0  0
 40 20  1  0  0  0  0
 41 24  1  0  0  0  0
 42 30  1  6  0  0  0
 43 31  1  1  0  0  0
 44 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 42  1  0  0  0  0
 52 44  1  0  0  0  0
 53 43  1  0  0  0  0
 54 40  2  0  0  0  0
 35 55  1  1  0  0  0
 55 41  2  0  0  0  0
 34 56  1  6  0  0  0
 56 46  2  0  0  0  0
 57 36  1  0  0  0  0
 57 49  2  0  0  0  0
 58 37  1  0  0  0  0
 58 51  2  0  0  0  0
 59 38  1  0  0  0  0
 59 48  2  0  0  0  0
 60 39  1  0  0  0  0
 60 47  2  0  0  0  0
 61 42  1  0  0  0  0
 61 52  2  0  0  0  0
 62 43  1  0  0  0  0
 62 50  2  0  0  0  0
 44 63  1  1  0  0  0
 63 45  2  0  0  0  0
 64 25  1  0  0  0  0
 65 26  1  0  0  0  0
 33 66  1  6  0  0  0
 67 40  1  0  0  0  0
 41 68  1  4  0  0  0
 45 69  1  4  0  0  0
 46 70  1  4  0  0  0
 47 71  1  4  0  0  0
 48 72  1  4  0  0  0
 49 73  1  4  0  0  0
 50 74  1  4  0  0  0
 51 75  1  4  0  0  0
 52 76  1  4  0  0  0
 77 53  2  0  0  0  0
 78 32  1  0  0  0  0
 78 53  1  0  0  0  0
 32 79  1  6  0  0  0
 33 80  1  6  0  0  0
 34 81  1  6  0  0  0
 35 82  1  1  0  0  0
 36 83  1  1  0  0  0
 37 84  1  6  0  0  0
 38 85  1  6  0  0  0
 39 86  1  6  0  0  0
 42 87  1  6  0  0  0
 43 88  1  1  0  0  0
 44 89  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010157

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(C)C)C(=O)O[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35+,36+,37-,38-,39-,42-,43+,44-/m1/s1

> <INCHI_KEY>
QMZPYQGXHUSNRN-MZXQMGTLSA-N

> <FORMULA>
C53H94N10O15

> <MOLECULAR_WEIGHT>
1111.39

> <EXACT_MASS>
1110.690012367

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
121.58465783786552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
8.043273857

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.031000150754688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6133453708416745

> <JCHEM_POLAR_SURFACE_AREA>
424.38000000000005

> <JCHEM_REFRACTIVITY>
299.4838999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-3,18-diisopropyl-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb2ea9cc28>
Download
PDB for #<Metabolite:0x00007fdb2ea9cc28>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.296  17.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  31.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      17.338  19.250   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.669  12.320   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       5.335  27.720   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.336  25.410   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.002  29.260   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.335  24.640   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      12.003  22.330   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.668  20.790   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      12.003  19.250   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       8.002  32.340   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      18.672  16.940   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.377  16.303   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.667  24.640   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.668  26.950   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001  30.030   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.296  26.047   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       7.376  17.073   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   79  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.001  28.490   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.669  26.180   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.001  23.870   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.336  22.330   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.772  21.354   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.899  21.354   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   30                                                            
CONECT   10   31                                                            
CONECT   11   31                                                            
CONECT   12   32                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   33                                                       
CONECT   19   20   34                                                       
CONECT   20   19   40                                                       
CONECT   21   27   35                                                       
CONECT   22   28   36                                                       
CONECT   23   29   37                                                       
CONECT   24   33   41                                                       
CONECT   25   38   64                                                       
CONECT   26   39   65                                                       
CONECT   27    2    3   21                                                  
CONECT   28    4    5   22                                                  
CONECT   29    6    7   23                                                  
CONECT   30    8    9   42                                                  
CONECT   31   10   11   43                                                  
CONECT   32   12   44   78   79                                             
CONECT   33   18   24   66   80                                             
CONECT   34   19   45   56   81                                             
CONECT   35   21   46   55   82                                             
CONECT   36   22   47   57   83                                             
CONECT   37   23   48   58   84                                             
CONECT   38   25   49   59   85                                             
CONECT   39   26   50   60   86                                             
CONECT   40   20   54   67                                                  
CONECT   41   24   55   68                                                  
CONECT   42   30   51   61   87                                             
CONECT   43   31   53   62   88                                             
CONECT   44   32   52   63   89                                             
CONECT   45   34   63   69                                                  
CONECT   46   35   56   70                                                  
CONECT   47   36   60   71                                                  
CONECT   48   37   59   72                                                  
CONECT   49   38   57   73                                                  
CONECT   50   39   62   74                                                  
CONECT   51   42   58   75                                                  
CONECT   52   44   61   76                                                  
CONECT   53   43   77   78                                                  
CONECT   54   40                                                            
CONECT   55   35   41                                                       
CONECT   56   34   46                                                       
CONECT   57   36   49                                                       
CONECT   58   37   51                                                       
CONECT   59   38   48                                                       
CONECT   60   39   47                                                       
CONECT   61   42   52                                                       
CONECT   62   43   50                                                       
CONECT   63   44   45                                                       
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   33                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   45                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   32   53                                                       
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

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3D PDB for #<Metabolite:0x00007fdb2ea9cc28>
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SMILES for #<Metabolite:0x00007fdb2ea9cc28>
[H][C@@](O)(CCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(C)C)C(=O)O[C@]1([H])C
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INCHI for #<Metabolite:0x00007fdb2ea9cc28>
InChI=1S/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35+,36+,37-,38-,39-,42-,43+,44-/m1/s1
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Synonyms
ValueSource
(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidateGenerator
Molecular FormulaC53H94N10O15
Average Mass1111.39
Monoisotopic Mass1110.690012367
IUPAC Name(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid
Traditional Name(2R)-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-3,18-diisopropyl-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]pentanediimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(C(C)C)C(=O)O[C@]1([H])C
InChI Identifier
InChI=1S/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35+,36+,37-,38-,39-,42-,43+,44-/m1/s1
InChI KeyQMZPYQGXHUSNRN-MZXQMGTLSA-N