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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:26 UTC

Update Date

2021-09-26 23:00:54 UTC

HMDB ID

HMDB0249817

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cercosporamide

Description

Cercosporamide belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Based on a literature review a significant number of articles have been published on Cercosporamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cercosporamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cercosporamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249817
     RDKit          3D
Cercosporamide
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4892    0.2628    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.5069    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -1.7649    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.1130    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.4090    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.2154    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    2.0303   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.3096   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.5532   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.4034   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.2230    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.3740   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    1.3898   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.4923   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -1.0083    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2602    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.0522    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.8549    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.9021    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.6196    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.1747   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.6211   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.6705    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.7356    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    0.7365   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.9857    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.4184    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    3.0392   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    3.1019   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093    1.1454   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.6412    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.7309    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.0131    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -3.7974    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.2042   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.3768   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.7139   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23  4  1  0
 21  8  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END

  Mrv0541 02241205082D          

 24 26  0  0  0  0            999 V2000
   -3.0091   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.3498    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249817

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)

> <INCHI_KEY>
GEWLYFZWVLXQME-UHFFFAOYSA-N

> <FORMULA>
C16H13NO7

> <MOLECULAR_WEIGHT>
331.2769

> <EXACT_MASS>
331.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.379715947268195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.6561918033333336

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.140936623355142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.291678938273075

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6279869892143344

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
84.27989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249817
     RDKit          3D
Cercosporamide
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4892    0.2628    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.5069    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -1.7649    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.1130    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.4090    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.2154    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    2.0303   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.3096   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.5532   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.4034   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.2230    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.3740   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    1.3898   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.4923   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -1.0083    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2602    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.0522    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.8549    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.9021    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.6196    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.1747   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.6211   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.6705    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.7356    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    0.7365   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.9857    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.4184    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    3.0392   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    3.1019   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093    1.1454   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.6412    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.7309    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.0131    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -3.7974    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.2042   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.3768   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.7139   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23  4  1  0
 21  8  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.617  -0.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.111   0.013   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.635   1.477   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.080  -1.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.556  -2.597   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.062  -2.917   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.526  -3.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.019  -3.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.227  -4.326   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.473  -3.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.997  -1.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.027  -0.812   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.551   0.653   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.534  -1.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.009  -2.597   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.516  -2.917   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.979  -3.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.455  -5.206   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.424  -6.350   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.961  -5.526   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.543  -1.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.083  -0.549   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.574  -0.812   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.098   0.653   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21    4   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249817
HETATM    1  C1  UNL     1       5.489   0.263   0.477  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.228  -0.507   0.466  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.313  -1.765   0.612  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.945   0.113   0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.786   1.409   0.143  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.921   2.215   0.157  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.459   2.030  -0.066  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.348   1.310  -0.139  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.000   1.553  -0.287  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.760   0.403  -0.019  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.139   0.223   0.004  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.977   1.374  -0.339  1.00  0.00           C  
HETATM   13  N1  UNL     1      -5.385   1.390  -0.371  1.00  0.00           N  
HETATM   14  O4  UNL     1      -3.435   2.492  -0.644  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.606  -1.008   0.343  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.956  -1.260   0.387  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.727  -2.052   0.656  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.373  -1.855   0.622  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.541  -2.902   0.935  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.857  -0.620   0.277  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.465  -0.175  -0.087  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.548  -0.621  -1.628  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.679  -0.670   0.468  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.777  -1.736   1.101  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.590   0.736  -0.520  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.525   0.986   1.317  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.340  -0.418   0.589  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.891   3.039  -0.443  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.450   3.102  -0.153  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.909   1.145  -1.254  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.940   1.641   0.464  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.743  -0.731   0.221  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.155  -3.013   0.923  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.910  -3.797   1.185  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.440  -0.204  -2.067  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.417  -0.377  -2.086  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.636  -1.714  -1.544  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5    5   23
CONECT    5    6    7
CONECT    6   28
CONECT    7    8    8   29
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   15
CONECT   12   13   14   14
CONECT   13   30   31
CONECT   15   16   17   17
CONECT   16   32
CONECT   17   18   33
CONECT   18   19   20   20
CONECT   19   34
CONECT   20   21
CONECT   21   22   23
CONECT   22   35   36   37
CONECT   23   24   24
END

HMDB0249817
     RDKit          3D
Cercosporamide
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4892    0.2628    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.5069    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -1.7649    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.1130    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.4090    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.2154    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    2.0303   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.3096   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.5532   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.4034   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.2230    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.3740   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    1.3898   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.4923   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -1.0083    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2602    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.0522    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.8549    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.9021    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.6196    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.1747   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.6211   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.6705    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.7356    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    0.7365   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.9857    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.4184    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    3.0392   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    3.1019   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093    1.1454   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.6412    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.7309    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.0131    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -3.7974    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.2042   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.3768   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.7139   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23  4  1  0
 21  8  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₃NO₇

Average Molecular Weight

331.2769

Monoisotopic Molecular Weight

331.069201775

IUPAC Name

12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

Traditional Name

12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O

InChI Identifier

InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)

InChI Key

GEWLYFZWVLXQME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Salicylic acid or derivatives
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Carboxamide group
Ketone
Primary carboxylic acid amide
Carboxylic acid derivative
Enol
Polyol
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0249817)
Extracellular (HMDB: HMDB0249817)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Antifungal agent (HMDB: HMDB0249817)

Biological role

Fungal metabolite (HMDB: HMDB0249817)
Phytotoxin (HMDB: HMDB0249817)

Modulator

Inhibitor

Enzyme inhibitor

Mitogen-activated-protein-kinase inhibitor (HMDB: HMDB0249817)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.04	ALOGPS
logP	0.66	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.29	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.28 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.259	30932474
DeepCCS	[M-H]-	172.901	30932474
DeepCCS	[M-2H]-	207.062	30932474
DeepCCS	[M+Na]+	182.29	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cercosporamide	CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O	4495.0	Standard polar	33892256
Cercosporamide	CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O	2670.5	Standard non polar	33892256
Cercosporamide	CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O	2948.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cercosporamide,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2943.9	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2885.9	Standard non polar	33892256
Cercosporamide,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3643.0	Standard polar	33892256
Cercosporamide,4TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2979.0	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3137.7	Standard non polar	33892256
Cercosporamide,4TMS,isomer #10	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3534.4	Standard polar	33892256
Cercosporamide,4TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	2985.4	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3181.1	Standard non polar	33892256
Cercosporamide,4TMS,isomer #11	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3569.6	Standard polar	33892256
Cercosporamide,4TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2957.4	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2989.8	Standard non polar	33892256
Cercosporamide,4TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3274.4	Standard polar	33892256
Cercosporamide,4TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	2950.2	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3067.5	Standard non polar	33892256
Cercosporamide,4TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3452.8	Standard polar	33892256
Cercosporamide,4TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	2960.9	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3186.4	Standard non polar	33892256
Cercosporamide,4TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3392.0	Standard polar	33892256
Cercosporamide,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2961.1	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3036.2	Standard non polar	33892256
Cercosporamide,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3418.8	Standard polar	33892256
Cercosporamide,4TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2967.2	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3135.1	Standard non polar	33892256
Cercosporamide,4TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3342.8	Standard polar	33892256
Cercosporamide,4TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	2954.5	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	3226.7	Standard non polar	33892256
Cercosporamide,4TMS,isomer #7	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	3539.7	Standard polar	33892256
Cercosporamide,4TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2968.5	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2988.1	Standard non polar	33892256
Cercosporamide,4TMS,isomer #8	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3450.2	Standard polar	33892256
Cercosporamide,4TMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	2992.3	Semi standard non polar	33892256
Cercosporamide,4TMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3105.9	Standard non polar	33892256
Cercosporamide,4TMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3371.3	Standard polar	33892256
Cercosporamide,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3016.1	Semi standard non polar	33892256
Cercosporamide,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3024.9	Standard non polar	33892256
Cercosporamide,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3256.4	Standard polar	33892256
Cercosporamide,5TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3032.9	Semi standard non polar	33892256
Cercosporamide,5TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3135.2	Standard non polar	33892256
Cercosporamide,5TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3176.2	Standard polar	33892256
Cercosporamide,5TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3012.6	Semi standard non polar	33892256
Cercosporamide,5TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3212.0	Standard non polar	33892256
Cercosporamide,5TMS,isomer #3	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2(C)C1=O	3360.4	Standard polar	33892256
Cercosporamide,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3014.2	Semi standard non polar	33892256
Cercosporamide,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3179.5	Standard non polar	33892256
Cercosporamide,5TMS,isomer #4	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3308.1	Standard polar	33892256
Cercosporamide,5TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3051.2	Semi standard non polar	33892256
Cercosporamide,5TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3130.2	Standard non polar	33892256
Cercosporamide,5TMS,isomer #5	C=C(O[Si](C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3337.8	Standard polar	33892256
Cercosporamide,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3075.6	Semi standard non polar	33892256
Cercosporamide,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3164.2	Standard non polar	33892256
Cercosporamide,6TMS,isomer #1	C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2(C)C1=O	3183.5	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3715.4	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3570.0	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(N)=O)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3904.3	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3728.4	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3911.2	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3769.5	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3714.5	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3952.4	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3821.1	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3746.0	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3749.8	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3642.5	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3665.1	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3793.8	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3761.6	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3708.0	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3911.3	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2(C)C1=O	3680.8	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3707.1	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3764.3	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3717.5	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3740.2	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3875.2	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3628.4	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	3683.2	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	3930.4	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=CC(O)=C3C2(C)C1=O	3778.8	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3726.8	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3773.2	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C=C2OC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3751.4	Standard polar	33892256
Cercosporamide,4TBDMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3785.3	Semi standard non polar	33892256
Cercosporamide,4TBDMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3886.2	Standard non polar	33892256
Cercosporamide,4TBDMS,isomer #9	CC(=O)C1=C(O)C=C2OC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2(C)C1=O	3662.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0292-3196000000-be7311044c65e8c5f459	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cercosporamide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 10V, Positive-QTOF	splash10-001i-0009000000-13b53ffdc118536ffb05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 20V, Positive-QTOF	splash10-014i-0039000000-bc1aad830fc3264cc832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 40V, Positive-QTOF	splash10-0002-2192000000-c4f1d965abdda4f7e667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 10V, Negative-QTOF	splash10-001r-0059000000-6c6828b5fd2c1fdafb38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 20V, Negative-QTOF	splash10-000i-0091000000-fb17d32b2d7e358d7523	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 40V, Negative-QTOF	splash10-0007-5290000000-d27e2a9c2d3fe19b2ae0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 10V, Positive-QTOF	splash10-014i-0009000000-3578faa288e7ca08182e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 20V, Positive-QTOF	splash10-00kb-0096000000-ba69fa0048ebb64dd99d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 40V, Positive-QTOF	splash10-0kea-0191000000-b9095ea0bef075ae392b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 10V, Negative-QTOF	splash10-001i-0019000000-46fcfca389ba5b683fda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 20V, Negative-QTOF	splash10-001i-0069000000-cbfb1e124421fe42a7d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cercosporamide 40V, Negative-QTOF	splash10-0159-3292000000-ab7c7e03a9cc2bc85009	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8195151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10019578

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cercosporamide (HMDB0249817)

MOL for HMDB0249817 (Cercosporamide)

3D MOL for HMDB0249817 (Cercosporamide)

3D SDF for HMDB0249817 (Cercosporamide)

3D-SDF for HMDB0249817 (Cercosporamide)

PDB for HMDB0249817 (Cercosporamide)

3D PDB for HMDB0249817 (Cercosporamide)

SMILES for HMDB0249817 (Cercosporamide)

INCHI for HMDB0249817 (Cercosporamide)

Structure for HMDB0249817 (Cercosporamide)

3D Structure for HMDB0249817 (Cercosporamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra