NP-MRD: Showing NP-Card for 3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid (NP0207778)

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Record Information

Version

2.0

Created at

2022-09-05 04:31:38 UTC

Updated at

2022-09-05 04:31:39 UTC

NP-MRD ID

NP0207778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206312D          

 76 77  0  0  0  0            999 V2000
   -8.9998    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2853    1.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    1.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8551    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

171172  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052206312D          

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    3.6107   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    5.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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  2  0  0  0  0
 10 11  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 46 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  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 16 70  1  0  0  0  0
 70 71  1  0  0  0  0
 46 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 43 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207778

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H95N3O17/c1-33-18-15-20-37(5)52(36(4)17-13-11-9-10-12-14-24-59-55(57)58-8)75-54(72)38(6)21-16-19-34(2)46(64)30-47(65)39(7)44(62)23-22-35(3)49(67)32-56(73)53(71)48(66)29-43(76-56)27-40(60)25-42(26-41(61)28-45(33)63)74-51(70)31-50(68)69/h9-10,15-16,18-21,34-37,39-49,52-53,60-67,71,73H,11-14,17,22-32H2,1-8H3,(H,68,69)(H3,57,58,59)/b10-9+,19-16-,20-15-,33-18-,38-21-

> <INCHI_KEY>
VVTOEWSNSYMJKD-IQKLFSEVSA-N

> <FORMULA>
C56H95N3O17

> <MOLECULAR_WEIGHT>
1082.38

> <EXACT_MASS>
1081.666148611

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
119.485624470892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(10E,12Z,18E,20E)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6E)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
1.1713466495027942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.935589653334658

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.394533550591243

> <JCHEM_PKA_STRONGEST_BASIC>
12.411208964180293

> <JCHEM_POLAR_SURFACE_AREA>
349.34000000000003

> <JCHEM_REFRACTIVITY>
301.6203

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10E,12Z,18E,20E)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6E)-10-(N'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-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     -16.800   1.318   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -15.466   2.088   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.132   1.318   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.132  -0.222   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -12.799   2.088   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -11.465   1.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.131   2.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.798   1.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.464   2.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.130   1.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.796   2.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.463   1.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.129   2.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.795   1.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.795  -0.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.538   2.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.105   3.487   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.481   4.980   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.003   4.744   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.576   6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.115   6.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.387   8.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.080   9.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.809  10.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.774  12.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.669  13.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.944  13.072   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.054  14.329   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.277  13.842   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.730  14.354   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.354  15.847   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.252  14.590   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.157  16.127   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.791  14.542   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.980  16.071   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.295  14.213   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.713  13.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.997  12.762   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.963  13.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.103  11.690   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.272  12.692   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.993  10.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.636   9.034   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.365  10.391   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.080   7.598   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.045   6.398   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.917   4.475   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.451   3.008   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.869   2.407   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.722   1.651   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.757   0.451   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.862  -0.621   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.343  -0.200   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.719   1.294   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.449  -1.272   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.930  -0.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.306   0.643   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.036  -1.922   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.587  -0.551   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.253  -1.321   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.897  -2.720   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.801  -1.833   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.279  -2.069   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.374  -3.606   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.740  -2.022   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.551  -3.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.236  -1.692   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.817  -1.092   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.534  -0.241   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.428   0.831   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.259  -0.171   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.567   6.634   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.123   8.070   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      19.645   8.307   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      17.158   9.270   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      17.714  10.706   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   70                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   75                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   72                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   51   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   16   71                                                  
CONECT   71   70                                                            
CONECT   72   46   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   43   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₅N₃O₁₇

Average Mass

1082.3800 Da

Monoisotopic Mass

1081.66615 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C56H95N3O17/c1-33-18-15-20-37(5)52(36(4)17-13-11-9-10-12-14-24-59-55(57)58-8)75-54(72)38(6)21-16-19-34(2)46(64)30-47(65)39(7)44(62)23-22-35(3)49(67)32-56(73)53(71)48(66)29-43(76-56)27-40(60)25-42(26-41(61)28-45(33)63)74-51(70)31-50(68)69/h9-10,15-16,18-21,34-37,39-49,52-53,60-67,71,73H,11-14,17,22-32H2,1-8H3,(H,68,69)(H3,57,58,59)/b10-9+,19-16-,20-15-,33-18-,38-21-

InChI Key

VVTOEWSNSYMJKD-IQKLFSEVSA-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

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid (NP0207778)

MOL for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

PDB for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

Structure for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0207778 (3-{[(10e,12z,18e,20e)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6e)-10-(n'-methylcarbamimidamido)dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy}-3-oxopropanoic acid)