NP-MRD: Showing NP-Card for Tumonolide aldehyde (NP0333703)

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Record Information

Version

2.0

Created at

2024-08-06 15:06:50 UTC

Updated at

2024-09-16 10:46:58 UTC

NP-MRD ID

NP0333703

Natural Product DOI

https://doi.org/10.57994/3182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tumonolide aldehyde

Description

Tumonolide aldehyde belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Tumonolide aldehyde was first documented in 2024 (PMID: 39023398). Based on a literature review very few articles have been published on Tumonolide aldehyde.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04202317402D          

 43 42  0  0  1  0            999 V2000
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    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
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 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
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 37  2  0  0  0  0
 28 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  2  0  0  0  0
 18 43  2  0  0  0  0
M  END


  Mrv2104 04202317402D          

 43 42  0  0  1  0            999 V2000
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    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
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 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
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 37  2  0  0  0  0
 28 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  2  0  0  0  0
 18 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)CCCCC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C[C@H](C)C[C@H](CC(=O)NC)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H59N3O7/c1-21(2)17-26(34(9)31(39)30(23(5)6)35(10)29(38)15-13-12-14-16-36)32(40)42-27(22(3)4)19-24(7)18-25(41-11)20-28(37)33-8/h16,21-27,30H,12-15,17-20H2,1-11H3,(H,33,37)/t24-,25-,26+,27-,30+/m1/s1

> <INCHI_KEY>
WWULMCJNGKHKRI-IIPYVSHKSA-N

> <FORMULA>
C32H59N3O7

> <MOLECULAR_WEIGHT>
597.838

> <EXACT_MASS>
597.435301252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63896834680074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,7R)-7-methoxy-2,5-dimethyl-8-(methylcarbamoyl)octan-3-yl (2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-6-oxohexanamido)butanamido]-4-methylpentanoate

> <JCHEM_LOGP>
3.7513531563333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.873848560980786

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.943529408121279

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7388291689971834

> <JCHEM_POLAR_SURFACE_AREA>
122.32

> <JCHEM_REFRACTIVITY>
163.93070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,7R)-7-methoxy-2,5-dimethyl-8-(methylcarbamoyl)octan-3-yl (2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-6-oxohexanamido)butanamido]-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-23         0                                  
HETATM    1  C   UNK     0      33.769  16.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.102  16.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  15.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.101  15.647   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.767  16.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      23.100  13.337   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      23.100  11.797   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.434  15.647   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.437  11.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.103  11.027   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.103   9.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.769  11.797   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      37.770  14.107   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      37.770  15.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      41.772  13.337   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      49.774  11.797   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      43.105  15.647   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      41.772  11.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.438  15.647   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.772  16.417   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.104  16.417   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      39.104  11.797   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      35.103  15.647   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   42                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29                                                            
CONECT   38   28                                                            
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   26                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₉N₃O₇

Average Mass

597.8380 Da

Monoisotopic Mass

597.43530 Da

IUPAC Name

(3R,5R,7R)-7-methoxy-2,5-dimethyl-8-(methylcarbamoyl)octan-3-yl (2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-6-oxohexanamido)butanamido]-4-methylpentanoate

Traditional Name

(3R,5R,7R)-7-methoxy-2,5-dimethyl-8-(methylcarbamoyl)octan-3-yl (2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-6-oxohexanamido)butanamido]-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]C(=O)CCCCC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C[C@H](C)C[C@H](CC(=O)NC)OC)C(C)C

InChI Identifier

InChI=1S/C32H59N3O7/c1-21(2)17-26(34(9)31(39)30(23(5)6)35(10)29(38)15-13-12-14-16-36)32(40)42-27(22(3)4)19-24(7)18-25(41-11)20-28(37)33-8/h16,21-27,30H,12-15,17-20H2,1-11H3,(H,33,37)/t24-,25-,26+,27-,30+/m1/s1

InChI Key

WWULMCJNGKHKRI-IIPYVSHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 599 MHz, CDCl3, experimental)	skokkaliari@cop.ufl.edu	University of Florida	Sofia Kokkaliari	2024-08-06	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Valine or derivatives
Alpha-amino acid ester
Fatty acid ester
Fatty acyl
N-acyl-amine
Fatty amide
Tertiary carboxylic acid amide
Alpha-hydrogen aldehyde
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.75	ChemAxon
pKa (Strongest Acidic)	15.94	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.32 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	163.93 m³·mol⁻¹	ChemAxon
Polarizability	67.64 Å³	ChemAxon
Number of Rings	0	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kokkaliari S, Grauso L, Mangoni A, Seabra G, Paul VJ, Luesch H: Isolation, Structure Elucidation, and Biological Activity of the Selective TACR2 Antagonist Tumonolide and its Aldehyde from a Marine Cyanobacterium. Chemistry. 2024 Jul 18:e202401393. doi: 10.1002/chem.202401393. [PubMed:39023398 ]
DOI: 10.1002/chem.202401393
PMID: 39023398

Showing NP-Card for Tumonolide aldehyde (NP0333703)

MOL for NP0333703 (Tumonolide aldehyde)

3D MOL for NP0333703 (Tumonolide aldehyde)

3D SDF for NP0333703 (Tumonolide aldehyde)

3D-SDF for NP0333703 (Tumonolide aldehyde)

PDB for NP0333703 (Tumonolide aldehyde)

3D PDB for NP0333703 (Tumonolide aldehyde)

SMILES for NP0333703 (Tumonolide aldehyde)

INCHI for NP0333703 (Tumonolide aldehyde)

Structure for NP0333703 (Tumonolide aldehyde)

3D Structure for NP0333703 (Tumonolide aldehyde)