NP-MRD: Showing NP-Card for 3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid (NP0192827)

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Record Information

Version

2.0

Created at

2022-09-04 10:07:45 UTC

Updated at

2022-09-04 10:07:45 UTC

NP-MRD ID

NP0192827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Malolactomycin D 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. 3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid was first documented in 2001 (PMID: 11709707). Based on a literature review very few articles have been published on Malolactomycin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212072D          

 84 85  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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M  END

     RDKit          3D

191192  0  0  0  0  0  0  0  0999 V2000
   13.4673    1.5641    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353    1.5626    1.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2374    0.5584    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5266    0.7044    0.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8984   -0.6978    1.9554 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118   -1.7999    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -1.4302    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   -1.2457    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793   -0.8837    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2743   -1.9830    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8862   -1.6515   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380   -2.4119   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   -3.6282    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -2.2056   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -1.0772   -1.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042212072D          

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   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0192827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C\C(C)=C\CCCCCNC(N)=N)C1OC(=O)C(C)C(O)\C(C)=C\CC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13+,18-14+,33-16+,35-20+

> <INCHI_KEY>
PQURQOOZPVJPIM-NNTIDCKUSA-N

> <FORMULA>
C61H107N3O20

> <MOLECULAR_WEIGHT>
1202.528

> <EXACT_MASS>
1201.744792857

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
130.94922412961833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.5685724694773527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.924625034359149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093667359890192

> <JCHEM_PKA_STRONGEST_BASIC>
12.18063082705961

> <JCHEM_POLAR_SURFACE_AREA>
424.0200000000001

> <JCHEM_REFRACTIVITY>
327.63029999999964

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -26.674 -13.860   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -25.340 -17.710   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -18.672 -15.400   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -17.338 -13.090   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -25.340 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
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   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   78                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50   83                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   80                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   53   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   16   79                                                  
CONECT   79   78                                                            
CONECT   80   51   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   48   84                                                  
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₁₀₇N₃O₂₀

Average Mass

1202.5280 Da

Monoisotopic Mass

1201.74479 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C\C(C)=C\CCCCCNC(N)=N)C1OC(=O)C(C)C(O)\C(C)=C\CC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13+,18-14+,33-16+,35-20+

InChI Key

PQURQOOZPVJPIM-NNTIDCKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Monosaccharide
Oxane
1,3-dicarbonyl compound
1,2-diol
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Carboximidamide
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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

C00016310

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

10843967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Futamura M, Kamiya S, Tsukamoto M, Hirano A, Monden Y, Arakawa H, Nishimura S: Malolactomycin D, a potent inhibitor of transcription controlled by the Ras responsive element, inhibits Ras-mediated transformation activity with suppression of MMP-1 and MMP-9 in NIH3T3 cells. Oncogene. 2001 Oct 11;20(46):6724-30. doi: 10.1038/sj.onc.1204878. [PubMed:11709707 ]
LOTUS database [Link]

Showing NP-Card for 3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid (NP0192827)

MOL for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0192827 (3-{[(12e,14e,22e)-17-[(4e)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid)