NP-MRD: Showing NP-Card for 3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid (NP0189935)

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Record Information

Version

2.0

Created at

2022-09-04 06:31:24 UTC

Updated at

2022-09-04 06:31:24 UTC

NP-MRD ID

NP0189935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid

Description

N'-Methylniphimycin 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 N'-Methylniphimycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042208312D          

 81 82  0  0  0  0            999 V2000
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M  END


  Mrv1652309042208312D          

 81 82  0  0  0  0            999 V2000
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    1.9155   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795    3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    3.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    4.6899    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  1  0  0  0  0
 28 29  2  0  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
 35 36  1  0  0  0  0
 35 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 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
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 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  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 53 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
 65 66  1  0  0  0  0
 65 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
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 20 75  1  0  0  0  0
 75 76  1  0  0  0  0
 51 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 48 80  1  0  0  0  0
 80 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(NCCC\C=C\CCCC(C)CC(C)C1OC(=O)C(C)C(O)\C=C/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)C(C)C(O)\C=C/C=C\C1C)OC(=O)CC(O)=O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61-9)62-10)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76,78H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H2,61,62,63)/b12-11+,20-16-,21-17-,25-22-

> <INCHI_KEY>
VPKNCDAKMALJNH-XZTXNOEUSA-N

> <FORMULA>
C60H105N3O18

> <MOLECULAR_WEIGHT>
1156.503

> <EXACT_MASS>
1155.739313553

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
128.71625419551336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(10Z,12Z,20Z)-15-[(8E)-12-(N',N''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
1.6485467827519924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.926579686745367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209343324069274

> <JCHEM_PKA_STRONGEST_BASIC>
12.213484776601101

> <JCHEM_POLAR_SURFACE_AREA>
358.08000000000004

> <JCHEM_REFRACTIVITY>
310.4726999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10Z,12Z,20Z)-15-[(8E)-12-(N',N''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-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     -19.709  -0.634   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -18.375   0.136   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -17.041  -0.634   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -17.041  -2.174   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -15.708  -2.944   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -15.708   0.136   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -14.374  -0.634   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.040   0.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.707  -0.634   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.373   0.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.039  -0.634   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.706   0.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.372  -0.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.038   0.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.704  -0.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.704  -2.174   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.371   0.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.037  -0.634   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.037  -2.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.297   0.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.347   1.535   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.723   3.029   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.244   2.792   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.818   4.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.357   4.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.628   6.094   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.133   6.423   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.161   7.561   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.567   8.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.533  10.118   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.427  11.190   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.702  11.120   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.812  12.377   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.036  11.890   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.488  12.402   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.113  13.895   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.010  12.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.915  14.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.549  12.591   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.739  14.119   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.054  12.261   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.472  11.661   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.756  10.810   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.721  12.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.861   9.738   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.031  10.740   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.751   8.481   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.395   7.082   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.123   8.439   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.838   5.646   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.804   4.446   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.676   2.523   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.209   1.056   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.627   0.455   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.856   1.384   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.667   2.912   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.274   0.783   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.503   1.711   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      20.314   3.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.921   1.111   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.480  -0.301   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.515  -1.501   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.620  -2.573   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.345  -2.503   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.012  -3.273   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.655  -4.672   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.559  -3.785   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.935  -5.278   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.037  -4.021   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       8.132  -5.558   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       6.498  -3.973   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.994  -3.644   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.576  -3.044   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.292  -2.193   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.186  -1.121   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.017  -2.123   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.326   4.683   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.882   6.119   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      19.404   6.355   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.916   7.318   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      17.473   8.754   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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   75                                                  
CONECT   21   20   22                                                       
CONECT   22   21   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                                                       
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   80                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   77                                                  
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   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   20   76                                                  
CONECT   76   75                                                            
CONECT   77   51   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   48   81                                                  
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₀₅N₃O₁₈

Average Mass

1156.5030 Da

Monoisotopic Mass

1155.73931 Da

IUPAC Name

3-{[(10Z,12Z,20Z)-15-[(8E)-12-(N',N''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(NCCC\C=C\CCCC(C)CC(C)C1OC(=O)C(C)C(O)\C=C/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)C(C)C(O)\C=C/C=C\C1C)OC(=O)CC(O)=O)=NC

InChI Identifier

InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61-9)62-10)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76,78H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H2,61,62,63)/b12-11+,20-16-,21-17-,25-22-

InChI Key

VPKNCDAKMALJNH-XZTXNOEUSA-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
logP	1.65	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	358.08 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	310.47 m³·mol⁻¹	ChemAxon
Polarizability	128.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

78444510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583262

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid (NP0189935)

MOL for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0189935 (3-{[(10z,12z,20z)-15-[(8e)-12-(n',n''-dimethylcarbamimidamido)-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}-3-oxopropanoic acid)