NP-MRD: Showing NP-Card for 3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0241605)

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Record Information

Version

2.0

Created at

2022-09-07 01:43:57 UTC

Updated at

2022-09-07 01:43:58 UTC

NP-MRD ID

NP0241605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid

Description

3-({3,9-Dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]Tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]Tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203432D          

 44 47  0  0  0  0            999 V2000
    8.1711   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373   -0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3275    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    0.3359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6870   -2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1920   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  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
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 41 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072203432D          

 44 47  0  0  0  0            999 V2000
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    9.1949    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4496   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373   -0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    0.3359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -0.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2762   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2783    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 32  2  0  0  0  0
 17 32  1  0  0  0  0
 11 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC(C)C=C(C)CC(C)CC(C)C3(O)OC4=CC(=O)C(O)=C(C(O2)C(C)C1C)C4=C3SCC(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO8S/c1-16-9-10-26-21(6)20(5)22(7)31(42-26)29-28-27(14-25(37)30(29)38)43-34(41,19(4)13-18(3)12-17(2)11-16)32(28)44-15-24(33(39)40)35-23(8)36/h11,14,16,18-22,24,26,31,38,41H,9-10,12-13,15H2,1-8H3,(H,35,36)(H,39,40)

> <INCHI_KEY>
QWQCRFWOSZYFRF-UHFFFAOYSA-N

> <FORMULA>
C34H49NO8S

> <MOLECULAR_WEIGHT>
631.83

> <EXACT_MASS>
631.317888716

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.88321114279583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_LOGP>
5.158918692333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.690683271426695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.46976940304407

> <JCHEM_PKA_STRONGEST_BASIC>
0.921447639304706

> <JCHEM_POLAR_SURFACE_AREA>
145.88

> <JCHEM_REFRACTIVITY>
174.86680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.253  -0.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.164   0.988   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.413   0.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.257  -1.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.506  -2.346   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.346  -2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.097  -1.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.692  -2.219   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.950  -0.905   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.545  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.296  -0.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.792  -0.969   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.330  -2.438   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.752   0.166   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.248  -0.167   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.215   1.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.718   1.969   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.476   3.309   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.012   3.060   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.811   4.587   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.856   1.528   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      13.105   0.627   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      14.510   1.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.759   0.357   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.190  -0.768   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.316  -1.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.770  -1.234   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.027  -3.253   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.603  -1.175   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.852  -2.076   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.199  -1.806   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.452   0.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.417   3.691   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.573   5.223   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.666   2.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.071   3.422   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.226   4.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.320   2.521   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.389  -3.068   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.984  -3.699   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.638  -3.969   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.482  -5.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.043  -3.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.292  -4.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   33                                             
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21   17   11                                                  
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2                                                       
CONECT   39   10   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    8   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1,.0,]tetracosa-2,5,7,14-tetraen-8-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₃₄H₄₉NO₈S

Average Mass

631.8300 Da

Monoisotopic Mass

631.31789 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C2CCC(C)C=C(C)CC(C)CC(C)C3(O)OC4=CC(=O)C(O)=C(C(O2)C(C)C1C)C4=C3SCC(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C34H49NO8S/c1-16-9-10-26-21(6)20(5)22(7)31(42-26)29-28-27(14-25(37)30(29)38)43-34(41,19(4)13-18(3)12-17(2)11-16)32(28)44-15-24(33(39)40)35-23(8)36/h11,14,16,18-22,24,26,31,38,41H,9-10,12-13,15H2,1-8H3,(H,35,36)(H,39,40)

InChI Key

QWQCRFWOSZYFRF-UHFFFAOYSA-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Benzofuran
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Oxane
Acetamide
Vinylogous ester
Dihydrofuran
Cyclic ketone
Thioenolether
Secondary carboxylic acid amide
Ketone
Hemiacetal
Carboxamide group
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Ether
Enol
Dialkyl ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162814050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0241605)

MOL for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D MOL for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D SDF for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D-SDF for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

PDB for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D PDB for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

SMILES for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

INCHI for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

Structure for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D Structure for NP0241605 (3-({3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-8-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid)