NP-MRD: Showing NP-Card for 2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid (NP0149803)

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Record Information

Version

2.0

Created at

2022-09-02 05:45:02 UTC

Updated at

2022-09-02 05:45:02 UTC

NP-MRD ID

NP0149803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207452D          

 60 62  0  0  0  0            999 V2000
    2.6666   -2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -3.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -4.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -5.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -5.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2021    3.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.5302    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
  2  4  2  0  0  0  0
  4  5  1  4  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  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  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
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  9 56  1  0  0  0  0
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 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
   -5.2004    0.3083    4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7124   -2.4100    0.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2147   -3.5113   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1093   -1.3736   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55112  1  0
M  END


  Mrv1652309022207452D          

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  8  9  2  0  0  0  0
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  9 56  1  0  0  0  0
 56 57  2  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1\C=C/C=C\C=C(C)/C(O)=NC2=C(SCC(N=C(C)O)C(O)=O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/C(C)C(O)C(C)\C=C/C(O)C\C=C(C)/C(=O)CC1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N2O12S/c1-22-12-10-9-11-13-25(4)44(57)47-37-41(55)31-19-28(7)40(54)36(35(31)42(56)43(37)60-21-32(45(58)59)46-29(8)48)39(53)27(6)18-26(5)38(52)24(3)15-17-30(49)16-14-23(2)34(51)20-33(22)50/h9-15,17-19,22,24,26,30,32-33,38,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/b11-9-,12-10-,17-15-,23-14-,25-13-,27-18-

> <INCHI_KEY>
YWGUQBLAJYVMGL-BSAMIPOUSA-N

> <FORMULA>
C45H54N2O12S

> <MOLECULAR_WEIGHT>
846.99

> <EXACT_MASS>
846.339746361

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
89.34247416304711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxyethylidene)amino]-3-{[(7E,12E,16E,22E,24E,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.704750805333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.771118045450738

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.878320826793174

> <JCHEM_PKA_STRONGEST_BASIC>
0.5635509684990324

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999998

> <JCHEM_REFRACTIVITY>
238.01860000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxyethylidene)amino]-3-{[(7E,12E,16E,22E,24E,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.978  -4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.978  -3.300   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.644  -2.530   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.311  -2.530   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.311  -0.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.978  -0.220   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.978   1.320   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       3.644   2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.647   3.651   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.200   4.007   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.763   4.012   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.890   5.546   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.318   3.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.774   5.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.741   3.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.968   2.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.879   0.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.489  -0.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.760  -2.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.673  -3.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.192  -4.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.245  -5.256   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.669  -5.841   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.486  -6.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.439  -7.821   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.469  -8.966   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.143  -8.748   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.893 -10.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.690  -9.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.174  -9.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.599  -9.576   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.376 -11.100   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.092  -9.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.694  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.501  -7.484   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.601  -8.559   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.466  -6.251   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.773  -7.065   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.142  -4.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.596  -5.355   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.492  -3.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.471  -1.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.986  -1.498   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.946  -0.294   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.512  -0.790   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.455   1.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.811   2.017   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.148   1.252   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.818   3.556   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.155   4.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.480   4.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.899   3.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.921   2.043   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.321   1.323   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.360  -0.217   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.262   4.420   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.244   5.960   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.645  -0.220   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.645   1.320   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.979  -0.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   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   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   46   54                                                  
CONECT   54   53    8   55                                                  
CONECT   55   54                                                            
CONECT   56   52    9   57                                                  
CONECT   57   56                                                            
CONECT   58    5   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₄N₂O₁₂S

Average Mass

846.9900 Da

Monoisotopic Mass

846.33975 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1\C=C/C=C\C=C(C)/C(O)=NC2=C(SCC(N=C(C)O)C(O)=O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/C(C)C(O)C(C)\C=C/C(O)C\C=C(C)/C(=O)CC1O)C2=O

InChI Identifier

InChI=1S/C45H54N2O12S/c1-22-12-10-9-11-13-25(4)44(57)47-37-41(55)31-19-28(7)40(54)36(35(31)42(56)43(37)60-21-32(45(58)59)46-29(8)48)39(53)27(6)18-26(5)38(52)24(3)15-17-30(49)16-14-23(2)34(51)20-33(22)50/h9-15,17-19,22,24,26,30,32-33,38,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/b11-9-,12-10-,17-15-,23-14-,25-13-,27-18-

InChI Key

YWGUQBLAJYVMGL-BSAMIPOUSA-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

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
logP	3.78	ALOGPS
logS	-5.4	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid (NP0149803)

MOL for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

3D MOL for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

3D SDF for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

3D-SDF for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

PDB for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

3D PDB for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

SMILES for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

INCHI for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

Structure for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)

3D Structure for NP0149803 (2-[(1-hydroxyethylidene)amino]-3-{[(7e,12e,16e,22e,24e,26z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,32,34-tetraoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaen-31-yl]sulfanyl}propanoic acid)