NP-MRD: Showing NP-Card for 3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid (NP0211803)

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Record Information

Version

1.0

Created at

2022-09-05 10:13:57 UTC

Updated at

2022-09-05 10:13:58 UTC

NP-MRD ID

NP0211803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid

Description

Malolactomycin B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Malolactomycin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052212132D          

 86 87  0  0  0  0            999 V2000
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 N   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
   -5.0013    5.3625    0.0000 N   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
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
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M  END


  Mrv1652309052212132D          

 86 87  0  0  0  0            999 V2000
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 N   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
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 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
 76 74  1  4  0  0  0
 76 77  2  0  0  0  0
 78 77  1  4  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 18 80  1  0  0  0  0
 80 81  1  0  0  0  0
 53 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 50 85  1  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)CC(CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?

> <INCHI_KEY>
XGOQJIDPITWMBQ-MBYNJCDZSA-N

> <FORMULA>
C63H111N3O20

> <MOLECULAR_WEIGHT>
1230.582

> <EXACT_MASS>
1229.776092986

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
135.38287933117184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({17-[(4E)-10-(N',N''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid

> <JCHEM_LOGP>
-0.06731372050172527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.92239604386403

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371770465359445

> <JCHEM_PKA_STRONGEST_BASIC>
12.146225164139505

> <JCHEM_POLAR_SURFACE_AREA>
398.5400000000001

> <JCHEM_REFRACTIVITY>
326.8866999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({17-[(4E)-10-(N',N''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.003  10.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.669   7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.336  10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  10.010   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  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670  20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004  23.100   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  28.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.672  27.720   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  30.800   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.338  31.570   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.670  30.030   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.337  30.800   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003  28.490   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.337  27.720   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.336  26.950   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002  24.640   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  24.640   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  26.950   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.670  33.110   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      14.670  34.650   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      17.338  33.110   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   80                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   85                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   82                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   58   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   18   81                                                  
CONECT   81   80                                                            
CONECT   82   53   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   50   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₁₁N₃O₂₀

Average Mass

1230.5820 Da

Monoisotopic Mass

1229.77609 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC(NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)CC(CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O)=NC

InChI Identifier

InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?

InChI Key

XGOQJIDPITWMBQ-MBYNJCDZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Secondary alcohol
Lactone
Hemiacetal
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

139586922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid (NP0211803)

MOL for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

3D MOL for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

3D SDF for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

3D-SDF for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

PDB for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

3D PDB for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

SMILES for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

INCHI for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

Structure for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)

3D Structure for NP0211803 (3-({17-[(4e)-10-(n',n''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl}oxy)-3-oxopropanoic acid)