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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:25 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038566

Secondary Accession Numbers

HMDB38566

Metabolite Identification

Common Name

3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone

Description

3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone.

Structure

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

  Mrv0541 02241211072D          

 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
   -6.0053    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
   -6.8864    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864    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
   -6.8864   -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
   -3.1229   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7621   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4004   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8456   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -3.4435    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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 20  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0038566
     RDKit          3D
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
 95 96  0  0  0  0  0  0  0  0999 V2000
  -14.1151   -0.2894    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5279    0.6686    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8674   -0.4653   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0884    0.3971   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4484   -0.2283    2.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957   -0.1443    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 42 95  1  0
M  END

  Mrv0541 02241211072D          

 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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   -4.6444    2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6818   -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
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    3.7641   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -3.4435    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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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038566

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+

> <INCHI_KEY>
MCIFNOLGPRTLRK-HULFFUFUSA-N

> <FORMULA>
C35H52N2O6

> <MOLECULAR_WEIGHT>
596.7972

> <EXACT_MASS>
596.382537406

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.38846714514712

> <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 (10E,12E)-octadeca-10,12-dienoate

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.6251795593333345

> <ALOGPS_LOGS>
-6.76

> <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>
173.7165

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038566
     RDKit          3D
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
 95 96  0  0  0  0  0  0  0  0999 V2000
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  -12.3446    1.3728    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2578    0.3739    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
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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     -11.210   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     -12.855   2.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.855   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     -12.855  -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  O   UNK     0      -5.829  -6.278   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.829  -4.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.633  -4.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.289  -4.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.944  -4.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.747  -4.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.597  -4.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.943  -4.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.139  -4.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.484  -4.933   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.829  -4.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.026  -4.933   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.371  -4.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.716  -4.933   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.912  -4.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.258  -4.933   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.603  -4.186   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.799  -4.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.799  -6.428   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   26                                                       
CONECT   19    4                                                            
CONECT   20   14                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   18   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   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0038566
HETATM    1  C1  UNL     1     -14.115  -0.289   1.022  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.528   0.669   2.004  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.345   1.373   1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.258   0.374   0.983  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.144   1.207   0.393  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.989   0.433  -0.066  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.522   0.397  -1.281  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.358  -0.413  -1.628  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.867  -0.465  -2.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.662  -1.306  -3.182  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.583  -0.348  -3.701  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.247   0.669  -2.627  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.728   0.018  -1.377  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.452  -0.757  -1.622  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.955  -1.416  -0.353  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.674  -2.135  -0.664  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.425  -1.237  -1.167  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.735  -0.206  -0.136  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.052   0.752   0.062  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.876  -0.226   0.656  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.083   0.805   1.625  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.409   0.511   2.297  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.463   0.536   1.236  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.824   0.271   1.733  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.014   0.016   2.942  1.00  0.00           O  
HETATM   26  C23 UNL     1       6.942   0.309   0.813  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.753   0.588  -0.512  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.826   0.634  -1.401  1.00  0.00           C  
HETATM   29  C26 UNL     1       9.088   0.397  -0.941  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.268   0.116   0.398  1.00  0.00           C  
HETATM   31  C28 UNL     1       8.207   0.069   1.284  1.00  0.00           C  
HETATM   32  N1  UNL     1       8.448  -0.228   2.664  1.00  0.00           N  
HETATM   33  C29 UNL     1      10.596  -0.144   0.940  1.00  0.00           C  
HETATM   34  O4  UNL     1      10.735  -0.459   2.162  1.00  0.00           O  
HETATM   35  C30 UNL     1      11.771  -0.035   0.043  1.00  0.00           C  
HETATM   36  C31 UNL     1      11.418   0.865  -1.110  1.00  0.00           C  
HETATM   37  C32 UNL     1      12.589   0.872  -2.071  1.00  0.00           C  
HETATM   38  C33 UNL     1      11.283   2.271  -0.574  1.00  0.00           C  
HETATM   39  O5  UNL     1      10.229   0.424  -1.767  1.00  0.00           O  
HETATM   40  N2  UNL     1       3.365  -0.795   2.920  1.00  0.00           N  
HETATM   41  C34 UNL     1       3.535  -0.988   4.314  1.00  0.00           C  
HETATM   42  C35 UNL     1       3.489  -2.324   4.942  1.00  0.00           C  
HETATM   43  O6  UNL     1       3.732   0.013   5.034  1.00  0.00           O  
HETATM   44  H1  UNL     1     -15.227  -0.255   1.104  1.00  0.00           H  
HETATM   45  H2  UNL     1     -13.787  -1.306   1.271  1.00  0.00           H  
HETATM   46  H3  UNL     1     -13.811   0.033   0.004  1.00  0.00           H  
HETATM   47  H4  UNL     1     -13.155   0.122   2.894  1.00  0.00           H  
HETATM   48  H5  UNL     1     -14.234   1.470   2.318  1.00  0.00           H  
HETATM   49  H6  UNL     1     -12.610   1.921   0.461  1.00  0.00           H  
HETATM   50  H7  UNL     1     -11.862   2.079   2.095  1.00  0.00           H  
HETATM   51  H8  UNL     1     -10.902  -0.200   1.862  1.00  0.00           H  
HETATM   52  H9  UNL     1     -11.624  -0.316   0.184  1.00  0.00           H  
HETATM   53  H10 UNL     1     -10.597   1.839  -0.392  1.00  0.00           H  
HETATM   54  H11 UNL     1      -9.765   1.929   1.169  1.00  0.00           H  
HETATM   55  H12 UNL     1      -8.466  -0.174   0.684  1.00  0.00           H  
HETATM   56  H13 UNL     1      -9.017   0.985  -2.042  1.00  0.00           H  
HETATM   57  H14 UNL     1      -6.876  -0.997  -0.857  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.318   0.097  -3.615  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.305  -1.901  -2.346  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.997  -1.988  -3.986  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.012   0.215  -4.553  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.701  -0.893  -4.084  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.201   1.167  -2.361  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.565   1.402  -3.056  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.501  -0.605  -0.885  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.481   0.827  -0.659  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.667  -1.576  -2.349  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.697  -0.056  -1.966  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.693  -2.173   0.017  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.811  -0.674   0.456  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.294  -2.656   0.242  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.882  -2.883  -1.472  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.317  -1.885  -1.360  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.211  -0.722  -2.102  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.142   1.757   1.080  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.247   0.816   2.361  1.00  0.00           H  
HETATM   77  H34 UNL     1       3.612   1.238   3.119  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.171  -0.208   0.457  1.00  0.00           H  
HETATM   79  H36 UNL     1       4.406   1.535   0.736  1.00  0.00           H  
HETATM   80  H37 UNL     1       5.756   0.785  -0.921  1.00  0.00           H  
HETATM   81  H38 UNL     1       7.694   0.852  -2.446  1.00  0.00           H  
HETATM   82  H39 UNL     1       8.508   0.565   3.331  1.00  0.00           H  
HETATM   83  H40 UNL     1       8.563  -1.194   3.003  1.00  0.00           H  
HETATM   84  H41 UNL     1      12.574   0.508   0.626  1.00  0.00           H  
HETATM   85  H42 UNL     1      12.162  -1.025  -0.280  1.00  0.00           H  
HETATM   86  H43 UNL     1      13.052  -0.128  -2.180  1.00  0.00           H  
HETATM   87  H44 UNL     1      13.353   1.541  -1.622  1.00  0.00           H  
HETATM   88  H45 UNL     1      12.293   1.212  -3.084  1.00  0.00           H  
HETATM   89  H46 UNL     1      10.340   2.379   0.005  1.00  0.00           H  
HETATM   90  H47 UNL     1      12.126   2.416   0.146  1.00  0.00           H  
HETATM   91  H48 UNL     1      11.302   2.997  -1.409  1.00  0.00           H  
HETATM   92  H49 UNL     1       3.199  -1.670   2.341  1.00  0.00           H  
HETATM   93  H50 UNL     1       4.491  -2.805   4.978  1.00  0.00           H  
HETATM   94  H51 UNL     1       3.100  -2.191   5.990  1.00  0.00           H  
HETATM   95  H52 UNL     1       2.818  -3.022   4.394  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9    9   57
CONECT    9   10   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   75   76
CONECT   22   23   40   77
CONECT   23   24   78   79
CONECT   24   25   25   26
CONECT   26   27   27   31
CONECT   27   28   80
CONECT   28   29   29   81
CONECT   29   30   39
CONECT   30   31   31   33
CONECT   31   32
CONECT   32   82   83
CONECT   33   34   34   35
CONECT   35   36   84   85
CONECT   36   37   38   39
CONECT   37   86   87   88
CONECT   38   89   90   91
CONECT   40   41   92
CONECT   41   42   43   43
CONECT   42   93   94   95
END

HMDB0038566
     RDKit          3D
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
 95 96  0  0  0  0  0  0  0  0999 V2000
  -14.1151   -0.2894    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5279    0.6686    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3446    1.3728    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2578    0.3739    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1442    1.2065    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889    0.4329   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5222    0.3972   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.4128   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674   -0.4653   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -1.3061   -3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -0.3480   -3.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.6693   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    0.0179   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -0.7572   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.4163   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -2.1346   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -1.2369   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.2060   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.7523    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.2263    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.8051    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.5109    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.5363    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.2710    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.0159    2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    0.3093    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    0.5883   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    0.6343   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.3971   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677    0.1161    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2070    0.0688    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -0.2283    2.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957   -0.1443    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354   -0.4594    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -0.0354    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179    0.8648   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888    0.8717   -2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830    2.2712   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288    0.4241   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.7949    2.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.9882    4.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -2.3240    4.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    0.0127    5.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2270   -0.2545    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7870   -1.3060    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8105    0.0332    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1552    0.1221    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2345    1.4701    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6103    1.9213    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8617    2.0786    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9021   -0.1999    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6244   -0.3164    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5965    1.8393   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7648    1.9285    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4663   -0.1739    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0166    0.9853   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -0.9974   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.0971   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -1.9014   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970   -1.9877   -3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119    0.2154   -4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.8934   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013    1.1673   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    1.4024   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.6053   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.8268   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.5761   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.0557   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.1733    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.6740    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.6555    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -2.8827   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.8848   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.7221   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.7572    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.8161    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    1.2378    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.2080    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    1.5346    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    0.7846   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    0.8521   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076    0.5651    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626   -1.1943    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736    0.5076    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621   -1.0247   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517   -0.1280   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    1.5408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2935    1.2119   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404    2.3794    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    2.4159    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024    2.9966   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.6697    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -2.8050    4.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -2.1912    5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.0221    4.3944 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-[(10E,12E)-octadeca-10,12-dienoyloxy]-4-oxobutan-2-yl]ethanimidate	HMDB

Chemical Formula

C₃₅H₅₂N₂O₆

Average Molecular Weight

596.7972

Monoisotopic Molecular Weight

596.382537406

IUPAC Name

4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate

Traditional Name

4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate

CAS Registry Number

136536-84-0

SMILES

CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

InChI Identifier

InChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+

InChI Key

MCIFNOLGPRTLRK-HULFFUFUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038566)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038566)

Source

Endogenous

Endogenous (HMDB: HMDB0038566)

Animal

Animal (HMDB: HMDB0038566)

Exogenous

Food

Food (HMDB: HMDB0038566)

Exogenous (HMDB: HMDB0038566)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038566)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038566)

Lipid metabolism pathway (HMDB: HMDB0038566)

Cellular process

Cell signaling (HMDB: HMDB0038566)

Biochemical process

Lipid transport (HMDB: HMDB0038566)

Role

Biological role

Energy source (HMDB: HMDB0038566)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038566)

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	0.0001 g/L	ALOGPS
logP	6.84	ALOGPS
logP	7.63	ChemAxon
logS	-6.8	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	21	ChemAxon
Refractivity	173.72 m³·mol⁻¹	ChemAxon
Polarizability	72.39 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]+	253.486	31661259
DarkChem	[M-H]-	248.737	31661259
DeepCCS	[M+H]+	253.17	30932474
DeepCCS	[M-H]-	250.774	30932474
DeepCCS	[M-2H]-	283.658	30932474
DeepCCS	[M+Na]+	259.082	30932474
AllCCS	[M+H]+	244.3	32859911
AllCCS	[M+H-H2O]+	243.5	32859911
AllCCS	[M+NH4]+	245.1	32859911
AllCCS	[M+Na]+	245.4	32859911
AllCCS	[M-H]-	233.2	32859911
AllCCS	[M+Na-2H]-	238.0	32859911
AllCCS	[M+HCOO]-	243.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone	CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	5338.5	Standard polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone	CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4550.3	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone	CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4728.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)NC(C)=O	4829.4	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)NC(C)=O	4376.2	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C	4681.2	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C	4352.1	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	4677.2	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	4292.9	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	4771.2	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	4384.3	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,3TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	4636.9	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,3TMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	4306.9	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TBDMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)NC(C)=O	5036.4	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TBDMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)NC(C)=O	4543.6	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TBDMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C(C)(C)C	4922.1	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,1TBDMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C(C)(C)C	4518.2	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TBDMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(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)NC(C)=O	5083.6	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TBDMS,isomer #1	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(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)NC(C)=O	4682.1	Standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TBDMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	5184.6	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone,2TBDMS,isomer #2	CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	4691.1	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-(10,12-octadecadienoyl)fusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-3292110000-fafdf52fc7763e292e41	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-(10,12-octadecadienoyl)fusarochromanone 10V, Positive-QTOF	splash10-0hit-0031090000-d8a3cf98a678e60bf000	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 20V, Positive-QTOF	splash10-014i-0092030000-3767db8f4ff1f058b6c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 40V, Positive-QTOF	splash10-07vi-5290320000-e71de566873c581de89f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 10V, Negative-QTOF	splash10-01r2-0082090000-7ebd8c12b2e32e6a1222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 20V, Negative-QTOF	splash10-03fr-2092030000-805cba0e186b91002e7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 40V, Negative-QTOF	splash10-0bvl-7090000000-c15adf691d22c206653f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 10V, Positive-QTOF	splash10-014j-0039060000-157e616355efa26f1385	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 20V, Positive-QTOF	splash10-014i-1197010000-fcada93ef0af6f6ec612	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 40V, Positive-QTOF	splash10-014i-2596000000-30e4f56dae0b7d5a2948	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 10V, Negative-QTOF	splash10-0002-1032090000-52abfbf33f461c831b9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 20V, Negative-QTOF	splash10-05vk-3092010000-53420fc048ce8421b20d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone 40V, Negative-QTOF	splash10-02hc-4090000000-cbc1909dfc8a25dac01b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB017953

KNApSAcK ID

C00055094

Chemspider ID

35014604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102145835

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone (HMDB0038566)

MOL for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D MOL for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D SDF for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D-SDF for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

PDB for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D PDB for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

SMILES for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

INCHI for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

Structure for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

3D Structure for HMDB0038566 (3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra