MiMeDB: Showing metabocard for Seco-clavatustide B (MMDBc0025909)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:36:32 UTC

Update Date

2025-10-07 16:07:37 UTC

Metabolite ID

MMDBc0025909

Metabolite Identification

Common Name

Seco-clavatustide B

Description

Seco-clavatustide B is a secondary metabolite belonging to the class of alkaloids. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117362D          

 37 39  0  0  1  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  4  0  0  0
 28 24  2  0  0  0  0
 29 22  1  4  0  0  0
 29 25  2  0  0  0  0
 30  1  1  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 23 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 27  2  0  0  0  0
 36  2  1  0  0  0  0
 36 27  1  0  0  0  0
 23 37  1  6  0  0  0
M  END


  Mrv1652305152117362D          

 37 39  0  0  1  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  4  0  0  0
 28 24  2  0  0  0  0
 29 22  1  4  0  0  0
 29 25  2  0  0  0  0
 30  1  1  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 23 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 27  2  0  0  0  0
 36  2  1  0  0  0  0
 36 27  1  0  0  0  0
 23 37  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025909

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CC1=CC=CC=C1)C(=O)N(C)CC(O)=NC1=CC=CC=C1C(O)=NC1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N3O6/c1-30(26(34)23(31)16-18-10-4-3-5-11-18)17-24(32)28-21-14-8-6-12-19(21)25(33)29-22-15-9-7-13-20(22)27(35)36-2/h3-15,23,31H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m1/s1

> <INCHI_KEY>
RXLNSJFXNXSUPN-HSZRJFAPSA-N

> <FORMULA>
C27H27N3O6

> <MOLECULAR_WEIGHT>
489.528

> <EXACT_MASS>
489.189985601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22940282987489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-hydroxy-2-[(2R)-2-hydroxy-N-methyl-3-phenylpropanamido]ethylidene}amino)-N-[2-(methoxycarbonyl)phenyl]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
4.2874666836666675

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.267053347610466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8428565481002273

> <JCHEM_PKA_STRONGEST_BASIC>
-0.049961517648868914

> <JCHEM_POLAR_SURFACE_AREA>
132.01999999999998

> <JCHEM_REFRACTIVITY>
138.50530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-hydroxy-2-[(2R)-2-hydroxy-N-methyl-3-phenylpropanamido]ethylidene}amino)-N-[2-(methoxycarbonyl)phenyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.336  11.550   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      10.669   9.240   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.335  12.320   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.667  10.780   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   36                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    8   12                                                       
CONECT    7    9   13                                                       
CONECT    8    6   14                                                       
CONECT    9    7   15                                                       
CONECT   10    4   18                                                       
CONECT   11    5   18                                                       
CONECT   12    6   19                                                       
CONECT   13    7   20                                                       
CONECT   14    8   21                                                       
CONECT   15    9   22                                                       
CONECT   16   18   23                                                       
CONECT   17   24   30                                                       
CONECT   18   10   11   16                                                  
CONECT   19   12   21   25                                                  
CONECT   20   13   22   27                                                  
CONECT   21   14   19   28                                                  
CONECT   22   15   20   29                                                  
CONECT   23   16   26   31   37                                             
CONECT   24   17   28   32                                                  
CONECT   25   19   29   33                                                  
CONECT   26   23   30   34                                                  
CONECT   27   20   35   36                                                  
CONECT   28   21   24                                                       
CONECT   29   22   25                                                       
CONECT   30    1   17   26                                                  
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36    2   27                                                       
CONECT   37   23                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₂₇N₃O₆

Average Mass

489.528

Monoisotopic Mass

489.189985601

IUPAC Name

2-({1-hydroxy-2-[(2R)-2-hydroxy-N-methyl-3-phenylpropanamido]ethylidene}amino)-N-[2-(methoxycarbonyl)phenyl]benzene-1-carboximidic acid

Traditional Name

2-({1-hydroxy-2-[(2R)-2-hydroxy-N-methyl-3-phenylpropanamido]ethylidene}amino)-N-[2-(methoxycarbonyl)phenyl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CC1=CC=CC=C1)C(=O)N(C)CC(O)=NC1=CC=CC=C1C(O)=NC1=CC=CC=C1C(=O)OC

InChI Identifier

InChI=1S/C27H27N3O6/c1-30(26(34)23(31)16-18-10-4-3-5-11-18)17-24(32)28-21-14-8-6-12-19(21)25(33)29-22-15-9-7-13-20(22)27(35)36-2/h3-15,23,31H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m1/s1

InChI Key

RXLNSJFXNXSUPN-HSZRJFAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Acylaminobenzoic acid or derivatives
Benzoate ester
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
N-arylamide
Benzoyl
Vinylogous amide
Methyl ester
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0061 g/L	ALOGPS
logP	2.38	ALOGPS
logP	4.29	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-0.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.51 m³·mol⁻¹	ChemAxon
Polarizability	52.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	67.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	38.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	590.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	713.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	581.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	232.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2957.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	79.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	409.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	357.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	117.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	176.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	186.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	22.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	213.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	120.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	474.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1771.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1257.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Seco-clavatustide B_TMS_1	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2423.58
Gas Chromatography	Seco-clavatustide B_TMS_2	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(CN(C)C(=O)[C@H](O)CC1=CC=CC=C1)O[Si](C)(C)C	standard non polar	2025-10-23	2257.8
Gas Chromatography	Seco-clavatustide B_TMS_3	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@H](O)CC1=CC=CC=C1	standard non polar	2025-10-23	2337.56
Gas Chromatography	Seco-clavatustide B_TMS_4	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1972.18
Gas Chromatography	Seco-clavatustide B_TMS_5	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2339.68
Gas Chromatography	Seco-clavatustide B_TMS_6	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(CN(C)C(=O)[C@H](O)CC1=CC=CC=C1)O[Si](C)(C)C	standard non polar	2025-10-23	1326.52
Gas Chromatography	Seco-clavatustide B_TMS_7	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2790.55
Gas Chromatography	Seco-clavatustide B_TMS_1	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C	standard polar	2025-10-23	2806.31
Gas Chromatography	Seco-clavatustide B_TMS_2	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(CN(C)C(=O)[C@H](O)CC1=CC=CC=C1)O[Si](C)(C)C	standard polar	2025-10-23	822.11
Gas Chromatography	Seco-clavatustide B_TMS_3	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@H](O)CC1=CC=CC=C1	standard polar	2025-10-23	1588.33
Gas Chromatography	Seco-clavatustide B_TMS_4	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(O)CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C	standard polar	2025-10-23	2364.74
Gas Chromatography	Seco-clavatustide B_TMS_5	COC(=O)C1=CC=CC=C1N=C(O)C1=CC=CC=C1N=C(CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2583.2
Gas Chromatography	Seco-clavatustide B_TMS_6	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(CN(C)C(=O)[C@H](O)CC1=CC=CC=C1)O[Si](C)(C)C	standard polar	2025-10-23	1325.79
Gas Chromatography	Seco-clavatustide B_TMS_7	COC(=O)C1=CC=CC=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1N=C(CN(C)C(=O)[C@@H](CC1=CC=CC=C1)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2550.34

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

80564756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682535

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Seco-clavatustide B (MMDBc0025909)

MOL for #<Metabolite:0x00007f9af279ef98>

3D MOL for #<Metabolite:0x00007f9af279ef98>

3D SDF for #<Metabolite:0x00007f9af279ef98>

3D-SDF for #<Metabolite:0x00007f9af279ef98>

PDB for #<Metabolite:0x00007f9af279ef98>

3D PDB for #<Metabolite:0x00007f9af279ef98>

SMILES for #<Metabolite:0x00007f9af279ef98>

INCHI for #<Metabolite:0x00007f9af279ef98>

Structure for #<Metabolite:0x00007f9af279ef98>

3D Structure for #<Metabolite:0x00007f9af279ef98>