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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:21 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038565

Secondary Accession Numbers

HMDB38565

Metabolite Identification

Common Name

3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone

Description

3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone.

Structure

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


  Mrv0541 02241211322D          

 43 44  0  0  0  0            999 V2000
   -4.4839   -0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870   -1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0467   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5275   -2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4846   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9278   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2874   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 20  2  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0038565
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone
 99100  0  0  0  0  0  0  0  0999 V2000
   -2.9539   -2.0857    3.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.7264    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.2099    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.4787    1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.8577    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    0.9506   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    0.7031   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    0.6667   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.8584   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.4101   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211322D          

 43 44  0  0  0  0            999 V2000
   -4.4839   -0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038565

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N2O6/c1-25(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-32(41)42-24-27(37-26(3)38)22-29(39)28-20-21-31-33(34(28)36)30(40)23-35(4,5)43-31/h20-21,25,27H,6-19,22-24,36H2,1-5H3,(H,37,38)

> <INCHI_KEY>
NQLASHIWANSPGZ-UHFFFAOYSA-N

> <FORMULA>
C35H56N2O6

> <MOLECULAR_WEIGHT>
600.8289

> <EXACT_MASS>
600.413837534

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51695757013218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 16-methylheptadecanoate

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
8.191473304

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23549428952445

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97240158113221

> <JCHEM_PKA_STRONGEST_BASIC>
0.47243933569550556

> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999

> <JCHEM_REFRACTIVITY>
171.43090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 16-methylheptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038565
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone
 99100  0  0  0  0  0  0  0  0999 V2000
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 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 31 88  1  0
 32 89  1  0
 36 90  1  0
 36 91  1  0
 39 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  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  N   UNK     0      -8.370  -0.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -9.865   0.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.865   2.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.370   3.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.670   4.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.062   7.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.865   5.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.819   7.026   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.211   4.783   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.360   3.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.856   2.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.856   0.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.360  -0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.360  -1.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.865  -2.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.865  -4.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.370  -4.933   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.175  -4.036   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.025   2.541   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -12.856  -2.391   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0     -11.360  -5.082   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -13.154  -6.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.799  -7.026   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.051  -4.484   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.257  -4.933   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.912  -4.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.716  -4.933   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.371  -4.186   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.025  -4.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.829  -4.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.484  -4.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.138  -4.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.943  -4.783   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.597  -4.036   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.747  -4.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.944  -4.036   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.289  -4.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.633  -4.036   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.829  -4.783   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.829  -6.278   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.799  -4.933   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.603  -4.186   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.603  -2.691   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    7                                                       
CONECT    6    7                                                            
CONECT    7    5    6    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39                                                       
CONECT   19    4                                                            
CONECT   20   14                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   42                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   18   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   25   41   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0038565
HETATM    1  C1  UNL     1      -2.954  -2.086   3.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.160  -0.726   2.703  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.551   0.210   3.293  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.008  -0.479   1.601  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.241   0.858   1.070  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.635   0.951  -0.327  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.251   0.703  -0.148  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.340   0.667  -1.193  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.781   0.858  -2.352  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.113   0.410  -0.963  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.356   0.442   0.508  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.760   0.198   0.943  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.659   1.243   0.330  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.064   1.015   0.801  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.560  -0.356   0.416  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.992  -0.491   0.908  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.594  -1.821   0.600  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.660  -2.185  -0.839  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.452  -1.282  -1.713  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.914  -1.169  -1.321  1.00  0.00           C  
HETATM   21  C17 UNL     1       9.655  -0.242  -2.260  1.00  0.00           C  
HETATM   22  C18 UNL     1      11.097  -0.186  -1.819  1.00  0.00           C  
HETATM   23  C19 UNL     1      11.280   0.327  -0.429  1.00  0.00           C  
HETATM   24  C20 UNL     1      12.790   0.318  -0.160  1.00  0.00           C  
HETATM   25  C21 UNL     1      13.361  -1.080  -0.280  1.00  0.00           C  
HETATM   26  C22 UNL     1      13.119   0.963   1.170  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.664   1.291   1.120  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.539   0.403   0.341  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.117  -0.587  -0.308  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.981   0.658   0.300  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.490   1.717   0.999  1.00  0.00           C  
HETATM   32  C27 UNL     1      -9.852   1.972   0.974  1.00  0.00           C  
HETATM   33  C28 UNL     1     -10.671   1.147   0.240  1.00  0.00           C  
HETATM   34  C29 UNL     1     -10.178   0.081  -0.467  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.826  -0.160  -0.434  1.00  0.00           C  
HETATM   36  N2  UNL     1      -8.335  -1.259  -1.168  1.00  0.00           N  
HETATM   37  C31 UNL     1     -11.116  -0.750  -1.227  1.00  0.00           C  
HETATM   38  O5  UNL     1     -10.773  -1.895  -1.563  1.00  0.00           O  
HETATM   39  C32 UNL     1     -12.438  -0.191  -1.566  1.00  0.00           C  
HETATM   40  C33 UNL     1     -12.989   0.736  -0.537  1.00  0.00           C  
HETATM   41  C34 UNL     1     -13.828  -0.076   0.443  1.00  0.00           C  
HETATM   42  C35 UNL     1     -13.842   1.802  -1.203  1.00  0.00           C  
HETATM   43  O6  UNL     1     -12.026   1.411   0.223  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.177  -2.789   2.365  1.00  0.00           H  
HETATM   45  H2  UNL     1      -3.522  -2.339   4.109  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.866  -2.260   3.459  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.483  -1.323   1.161  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.631   1.556   1.713  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.765   2.000  -0.671  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.046   0.207  -1.010  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.728   1.167  -1.496  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.328  -0.616  -1.337  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.065   1.474   0.865  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.307  -0.312   0.983  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.762   0.290   2.066  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.020  -0.838   0.633  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.255   2.230   0.668  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.606   1.159  -0.778  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.112   1.164   1.906  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.731   1.742   0.292  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.970  -1.184   0.903  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.457  -0.502  -0.668  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.943  -0.399   2.022  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.585   0.365   0.546  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.566  -1.894   1.119  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.934  -2.593   1.095  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.640  -2.264  -1.269  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.118  -3.205  -0.910  1.00  0.00           H  
HETATM   69  H26 UNL     1       7.451  -1.727  -2.739  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.972  -0.285  -1.824  1.00  0.00           H  
HETATM   71  H28 UNL     1       8.971  -0.703  -0.302  1.00  0.00           H  
HETATM   72  H29 UNL     1       9.373  -2.156  -1.382  1.00  0.00           H  
HETATM   73  H30 UNL     1       9.231   0.805  -2.186  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.592  -0.578  -3.312  1.00  0.00           H  
HETATM   75  H32 UNL     1      11.508  -1.229  -1.832  1.00  0.00           H  
HETATM   76  H33 UNL     1      11.703   0.442  -2.506  1.00  0.00           H  
HETATM   77  H34 UNL     1      10.852  -0.332   0.355  1.00  0.00           H  
HETATM   78  H35 UNL     1      10.921   1.345  -0.262  1.00  0.00           H  
HETATM   79  H36 UNL     1      13.243   0.948  -0.960  1.00  0.00           H  
HETATM   80  H37 UNL     1      12.646  -1.803   0.156  1.00  0.00           H  
HETATM   81  H38 UNL     1      14.308  -1.105   0.305  1.00  0.00           H  
HETATM   82  H39 UNL     1      13.564  -1.332  -1.348  1.00  0.00           H  
HETATM   83  H40 UNL     1      13.390   0.212   1.927  1.00  0.00           H  
HETATM   84  H41 UNL     1      13.963   1.691   1.088  1.00  0.00           H  
HETATM   85  H42 UNL     1      12.197   1.463   1.524  1.00  0.00           H  
HETATM   86  H43 UNL     1      -5.723   2.317   0.647  1.00  0.00           H  
HETATM   87  H44 UNL     1      -6.027   1.443   2.153  1.00  0.00           H  
HETATM   88  H45 UNL     1      -7.879   2.401   1.597  1.00  0.00           H  
HETATM   89  H46 UNL     1     -10.289   2.794   1.512  1.00  0.00           H  
HETATM   90  H47 UNL     1      -8.235  -2.177  -0.712  1.00  0.00           H  
HETATM   91  H48 UNL     1      -8.084  -1.108  -2.164  1.00  0.00           H  
HETATM   92  H49 UNL     1     -12.381   0.263  -2.579  1.00  0.00           H  
HETATM   93  H50 UNL     1     -13.144  -1.066  -1.649  1.00  0.00           H  
HETATM   94  H51 UNL     1     -14.289   0.596   1.198  1.00  0.00           H  
HETATM   95  H52 UNL     1     -13.125  -0.780   0.951  1.00  0.00           H  
HETATM   96  H53 UNL     1     -14.553  -0.689  -0.114  1.00  0.00           H  
HETATM   97  H54 UNL     1     -13.857   2.715  -0.586  1.00  0.00           H  
HETATM   98  H55 UNL     1     -14.839   1.379  -1.356  1.00  0.00           H  
HETATM   99  H56 UNL     1     -13.322   2.055  -2.155  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5   47
CONECT    5    6   27   48
CONECT    6    7   49   50
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   26   79
CONECT   25   80   81   82
CONECT   26   83   84   85
CONECT   27   28   86   87
CONECT   28   29   29   30
CONECT   30   31   31   35
CONECT   31   32   88
CONECT   32   33   33   89
CONECT   33   34   43
CONECT   34   35   35   37
CONECT   35   36
CONECT   36   90   91
CONECT   37   38   38   39
CONECT   39   40   92   93
CONECT   40   41   42   43
CONECT   41   94   95   96
CONECT   42   97   98   99
END

HMDB0038565
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone
 99100  0  0  0  0  0  0  0  0999 V2000
   -2.9539   -2.0857    3.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.7264    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.2099    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.4787    1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.8577    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    0.9506   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    0.7031   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    0.6667   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.8584   -2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.4101   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.4423    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.1984    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.2429    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    1.0152    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.3563    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.4913    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938   -1.8210    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -2.1846   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -1.2816   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.1686   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -0.2416   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   -0.1863   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805    0.3268   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7900    0.3182   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3607   -1.0800   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185    0.9633    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    1.2911    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    0.4031    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -0.5871   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    0.6583    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4905    1.7168    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8518    1.9718    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6709    1.1475    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1777    0.0812   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8264   -0.1598   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3348   -1.2594   -1.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1160   -0.7502   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7725   -1.8947   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4381   -0.1905   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9889    0.7363   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8283   -0.0759    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8418    1.8021   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0265    1.4109    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.7887    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -2.3391    4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -2.2602    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -1.3233    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    1.5561    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    2.0003   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.2072   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.1671   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -0.6157   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    1.4739    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.3117    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.2903    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -0.8383    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    2.2300    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.1587   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    1.1637    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.7423    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.1842    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.5021   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.3986    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    0.3650    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -1.8939    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -2.5929    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.2637   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -3.2055   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.7272   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -0.2847   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -0.7032   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   -2.1560   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    0.8049   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924   -0.5775   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076   -1.2290   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7026    0.4422   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   -0.3315    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    1.3453   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2434    0.9485   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458   -1.8027    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3078   -1.1045    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   -1.3320   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    0.2116    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625    1.6914    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    1.4626    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    2.3166    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0274    1.4434    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8785    2.4008    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2885    2.7936    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351   -2.1773   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0838   -1.1075   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3813    0.2627   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1444   -1.0661   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2892    0.5964    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1246   -0.7803    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5526   -0.6889   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8574    2.7146   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8394    1.3789   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3224    2.0553   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-[(16-methylheptadecanoyl)oxy]-4-oxobutan-2-yl]ethanimidate	HMDB

Chemical Formula

C₃₅H₅₆N₂O₆

Average Molecular Weight

600.8289

Monoisotopic Molecular Weight

600.413837534

IUPAC Name

4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 16-methylheptadecanoate

Traditional Name

4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 16-methylheptadecanoate

CAS Registry Number

136762-44-2

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

InChI Identifier

InChI=1S/C35H56N2O6/c1-25(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-32(41)42-24-27(37-26(3)38)22-29(39)28-20-21-31-33(34(28)36)30(40)23-35(4,5)43-31/h20-21,25,27H,6-19,22-24,36H2,1-5H3,(H,37,38)

InChI Key

NQLASHIWANSPGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Acetamide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038565)
Cell membrane (HMDB: HMDB0038565)

Source

Exogenous

Exogenous (HMDB: HMDB0038565)

Food

Food (HMDB: HMDB0038565)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038565)

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
Water Solubility	7.6e-05 g/L	ALOGPS
logP	7.14	ALOGPS
logP	8.19	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.79 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	171.43 m³·mol⁻¹	ChemAxon
Polarizability	73.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	243.162	31661259
DarkChem	[M-H]-	248.359	31661259
DeepCCS	[M+H]+	253.175	30932474
DeepCCS	[M-H]-	250.78	30932474
DeepCCS	[M-2H]-	283.663	30932474
DeepCCS	[M+Na]+	259.35	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.2	32859911
AllCCS	[M+NH4]+	245.7	32859911
AllCCS	[M+Na]+	245.9	32859911
AllCCS	[M-H]-	232.4	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	242.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.99 minutes	32390414
Predicted by Siyang on May 30, 2022	28.4578 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4503.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	531.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	318.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	234.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	741.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1213.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1383.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2529.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	907.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2519.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	916.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	683.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	336.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4831.7	Standard polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4403.2	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4580.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	4657.7	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	4268.3	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	4522.0	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	4257.6	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	4617.6	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	4280.7	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	4498.0	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	4218.2	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,3TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4520.3	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,3TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4248.8	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	4886.3	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	4415.1	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TBDMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	4753.9	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,1TBDMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	4413.1	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TBDMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5077.8	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TBDMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4561.9	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4917.9	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4535.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5292000000-22786a234910f8113a1d	2017-09-01	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 - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 10V, Positive-QTOF	splash10-0gc0-0032092000-c5cc78ce178770bd179b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 20V, Positive-QTOF	splash10-014i-1093020000-78ee97c3797e93985b49	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 40V, Positive-QTOF	splash10-066r-4490310000-cb565da1aef3e25a82a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 10V, Negative-QTOF	splash10-015a-0082090000-5a468f6208fffc2f425a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 20V, Negative-QTOF	splash10-0159-2092030000-229602c6d3573de8efb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 40V, Negative-QTOF	splash10-0apl-7090000000-d806659ca5d8b49cc943	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 10V, Negative-QTOF	splash10-0002-1032090000-22cb3ed1bc7a00aafeea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 20V, Negative-QTOF	splash10-05us-2092010000-c4c4e8dd64d7d4f3e43b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 40V, Negative-QTOF	splash10-0159-6190000000-b52d1cb9c393893df350	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 10V, Positive-QTOF	splash10-0gb9-0039014000-ea855ee292f11ce06b82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 20V, Positive-QTOF	splash10-0690-0195020000-5af57e93004f71a4c26a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone 40V, Positive-QTOF	splash10-066v-2594000000-8c02228d68a77fba1e2a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017952

KNApSAcK ID

C00055095

Chemspider ID

35014603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102146768

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone (HMDB0038565)

MOL for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

3D MOL for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

3D SDF for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

3D-SDF for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

PDB for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

3D PDB for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

SMILES for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

INCHI for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

Structure for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

3D Structure for HMDB0038565 (3'-N-Acetyl-4'-O-(14-methylheptadecanoyl)fusarochromanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra