Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:59 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037499

Secondary Accession Numbers

HMDB37499

Metabolite Identification

Common Name

3'-N'-Acetylfusarochromanone

Description

3'-N'-Acetylfusarochromanone 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'-Acetylfusarochromanone.

Structure

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

HMDB0037499
     RDKit          3D
3'-N'-Acetylfusarochromanone
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8530    1.5450   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    1.2997   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.9797    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.2992   -0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0698    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3907    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -1.4803    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2435   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.0522    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.1957    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.1490    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.4221   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.5126   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.3293   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.0563    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0324    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.3174    2.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.1365    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.7457    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.4599    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -0.0655   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    0.3759   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -1.5796   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.4125   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834    2.5026   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082    0.7360   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    1.6378   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.3042   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    0.7653    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6192    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -2.0624   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2798    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.5132   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.2479   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.5642   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.7298   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.3694    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.3008    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    0.2221    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.5709    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    1.2746   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6085    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -0.4695   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -1.9440   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.0652   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -1.9337    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 11  1  0
 24 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

  Mrv0541 02241207562D          

 24 25  0  0  0  0            999 V2000
    0.7614    0.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    2.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -2.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -3.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  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
M  END
> <DATABASE_ID>
HMDB0037499

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21)

> <INCHI_KEY>
VXRAAUKUZQYZRW-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O5

> <MOLECULAR_WEIGHT>
334.367

> <EXACT_MASS>
334.152871824

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.001917038097176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.5388316403333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.870702420086616

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21802712362221

> <JCHEM_PKA_STRONGEST_BASIC>
0.4957668123679366

> <JCHEM_POLAR_SURFACE_AREA>
118.72

> <JCHEM_REFRACTIVITY>
88.68990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037499
     RDKit          3D
3'-N'-Acetylfusarochromanone
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8530    1.5450   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    1.2997   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.9797    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.2992   -0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0698    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3907    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -1.4803    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2435   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.0522    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.1957    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.1490    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.4221   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.5126   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.3293   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.0563    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0324    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.3174    2.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.1365    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.7457    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.4599    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -0.0655   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    0.3759   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -1.5796   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.4125   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834    2.5026   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082    0.7360   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    1.6378   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.3042   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    0.7653    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6192    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -2.0624   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2798    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.5132   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.2479   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.5642   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.7298   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.3694    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.3008    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    0.2221    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.5709    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    1.2746   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6085    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -0.4695   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -1.9440   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.0652   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -1.9337    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 11  1  0
 24 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  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       1.421   0.598   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.074   1.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.272   0.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.619   1.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.619   2.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.272   5.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.074   6.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.972   7.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.122   7.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.122   5.238   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.272   3.741   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.074   2.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.421   3.741   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.768   3.143   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.619  -1.646   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.272  -0.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.074  -1.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.074  -3.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.421  -3.891   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.619  -3.143   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.272  -4.041   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.272  -5.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.272  -7.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.768  -5.837   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13    6   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0037499
HETATM    1  C1  UNL     1       6.853   1.545  -1.727  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.820   1.300  -0.699  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.796   1.980   0.354  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.841   0.299  -0.880  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.819   0.070   0.158  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.025  -1.391   0.596  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.334  -1.480   1.082  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.452   0.243  -0.412  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.348   0.052   0.544  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.602  -0.196   1.743  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.036   0.149   0.106  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.325   0.422  -1.215  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.640   0.513  -1.624  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.684   0.329  -0.709  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.370   0.056   0.610  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.071  -0.032   1.011  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.816  -0.317   2.389  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.461  -0.136   1.572  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.288  -0.746   2.634  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.784   0.460   1.164  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.037  -0.066  -0.241  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.398   0.376  -0.728  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.036  -1.580  -0.140  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.003   0.413  -1.083  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.383   2.503  -1.504  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.608   0.736  -1.759  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.435   1.638  -2.745  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.796  -0.304  -1.724  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.963   0.765   1.005  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.369  -1.619   1.454  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.867  -2.062  -0.248  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.398  -2.280   1.640  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.290  -0.513  -1.230  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.402   1.248  -0.916  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.503   0.564  -1.925  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.896   0.730  -2.673  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.494   0.369   3.078  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.975  -1.301   2.699  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.582   0.222   1.866  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.639   1.571   1.048  1.00  0.00           H  
HETATM   41  H17 UNL     1      -6.309   1.275  -1.375  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.002   0.609   0.180  1.00  0.00           H  
HETATM   43  H19 UNL     1      -6.907  -0.469  -1.239  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.095  -1.944  -0.019  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.593  -2.065  -1.031  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.463  -1.934   0.745  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28
CONECT    5    6    8   29
CONECT    6    7   30   31
CONECT    7   32
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   24
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   37   38
CONECT   18   19   19   20
CONECT   20   21   39   40
CONECT   21   22   23   24
CONECT   22   41   42   43
CONECT   23   44   45   46
END

HMDB0037499
     RDKit          3D
3'-N'-Acetylfusarochromanone
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8530    1.5450   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    1.2997   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.9797    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.2992   -0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.0698    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.3907    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -1.4803    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.2435   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.0522    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.1957    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.1490    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.4221   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.5126   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.3293   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.0563    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0324    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.3174    2.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.1365    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -0.7457    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.4599    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -0.0655   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    0.3759   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -1.5796   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.4125   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834    2.5026   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082    0.7360   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    1.6378   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -0.3042   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    0.7653    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.6192    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -2.0624   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2798    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.5132   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.2479   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.5642   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.7298   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.3694    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.3008    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    0.2221    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    1.5709    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    1.2746   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6085    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -0.4695   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -1.9440   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.0652   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -1.9337    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 11  1  0
 24 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TDP 2	HMDB
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]ethanimidate	Generator
TDP-2	MeSH

Chemical Formula

C₁₇H₂₂N₂O₅

Average Molecular Weight

334.367

Monoisotopic Molecular Weight

334.152871824

IUPAC Name

N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide

Traditional Name

N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide

CAS Registry Number

120976-97-8

SMILES

CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N

InChI Identifier

InChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21)

InChI Key

VXRAAUKUZQYZRW-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 ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Acetamide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Oxacycle
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037499)
Cytoplasm (HMDB: HMDB0037499)

Source

Exogenous

Exogenous (HMDB: HMDB0037499)

Food

Food (HMDB: HMDB0037499)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037499)

Environmental role

Environmental contaminant (HMDB: HMDB0037499)

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	0.48 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.69 m³·mol⁻¹	ChemAxon
Polarizability	34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.616	31661259
DarkChem	[M-H]-	178.986	31661259
DeepCCS	[M+H]+	180.008	30932474
DeepCCS	[M-H]-	177.65	30932474
DeepCCS	[M-2H]-	211.474	30932474
DeepCCS	[M+Na]+	186.956	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-N'-Acetylfusarochromanone	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	4076.8	Standard polar	33892256
3'-N'-Acetylfusarochromanone	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	2789.6	Standard non polar	33892256
3'-N'-Acetylfusarochromanone	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	3028.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-N'-Acetylfusarochromanone,1TMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	2878.4	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,1TMS,isomer #2	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	2940.8	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,1TMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	2796.8	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	2925.9	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	2923.3	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #2	CC(=O)N(C(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	2846.4	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #2	CC(=O)N(C(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	2958.3	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	2866.1	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	2965.0	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #4	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	2822.7	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TMS,isomer #4	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	2929.7	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	2904.2	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	2953.1	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #2	CC(=O)NC(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	2802.5	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #2	CC(=O)NC(CO[Si](C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	2957.2	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2783.6	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3015.1	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,4TMS,isomer #1	CC(=O)N(C(CO[Si](C)(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	2849.1	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,4TMS,isomer #1	CC(=O)N(C(CO[Si](C)(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	3019.7	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,1TBDMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	3135.0	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,1TBDMS,isomer #2	CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	3204.7	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,1TBDMS,isomer #3	CC(=O)N(C(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	3066.6	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	3396.3	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #1	CC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	3335.9	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #2	CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	3313.3	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #2	CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	3389.2	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #3	CC(=O)N(C(CO)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	3356.8	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #3	CC(=O)N(C(CO)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	3397.4	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #4	CC(=O)NC(CO)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	3345.0	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,2TBDMS,isomer #4	CC(=O)NC(CO)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	3340.5	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C(C)(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	3576.4	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C(C)(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	3537.3	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #2	CC(=O)NC(CO[Si](C)(C)C(C)(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	3515.8	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #2	CC(=O)NC(CO[Si](C)(C)C(C)(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	3552.9	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #3	CC(=O)N(C(CO)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)[Si](C)(C)C(C)(C)C	3522.4	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,3TBDMS,isomer #3	CC(=O)N(C(CO)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)[Si](C)(C)C(C)(C)C	3594.4	Standard non polar	33892256
3'-N'-Acetylfusarochromanone,4TBDMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3728.6	Semi standard non polar	33892256
3'-N'-Acetylfusarochromanone,4TBDMS,isomer #1	CC(=O)N(C(CO[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3769.3	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'-Acetylfusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4193000000-ddb369289c01aba28792	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-N'-Acetylfusarochromanone GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9375000000-dc423b6dd9ca5a9a4098	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-N'-Acetylfusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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'-Acetylfusarochromanone 10V, Positive-QTOF	splash10-014r-0059000000-ae9357c768b69603bb69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 20V, Positive-QTOF	splash10-014i-3292000000-484e3122ec16cd764bcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 40V, Positive-QTOF	splash10-0900-9470000000-404a359b8e85f1599958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 10V, Negative-QTOF	splash10-001i-0029000000-e60b2b15d27264187e26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 20V, Negative-QTOF	splash10-0ku6-7496000000-19aaab17f74010fdcfbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 40V, Negative-QTOF	splash10-0a4i-9230000000-692f9e507033f012ec3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 10V, Positive-QTOF	splash10-02bu-0097000000-8b47959a7d941ec50985	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 20V, Positive-QTOF	splash10-03di-0090000000-f9fb4384f6536629ee2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 40V, Positive-QTOF	splash10-0006-3890000000-3e95c3225f93638fce3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 10V, Negative-QTOF	splash10-053u-1279000000-b17b1f23d75f7bfacdf5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 20V, Negative-QTOF	splash10-0ac3-8593000000-e89bcddbe4586eae9b92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N'-Acetylfusarochromanone 40V, Negative-QTOF	splash10-0006-3290000000-2bf4915c332c880a5494	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016574

KNApSAcK ID

C00055098

Chemspider ID

35014423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102571616

PDB ID

Not Available

ChEBI ID

175263

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'-Acetylfusarochromanone (HMDB0037499)

MOL for HMDB0037499 (3'-N'-Acetylfusarochromanone)

3D MOL for HMDB0037499 (3'-N'-Acetylfusarochromanone)

3D SDF for HMDB0037499 (3'-N'-Acetylfusarochromanone)

3D-SDF for HMDB0037499 (3'-N'-Acetylfusarochromanone)

PDB for HMDB0037499 (3'-N'-Acetylfusarochromanone)

3D PDB for HMDB0037499 (3'-N'-Acetylfusarochromanone)

SMILES for HMDB0037499 (3'-N'-Acetylfusarochromanone)

INCHI for HMDB0037499 (3'-N'-Acetylfusarochromanone)

Structure for HMDB0037499 (3'-N'-Acetylfusarochromanone)

3D Structure for HMDB0037499 (3'-N'-Acetylfusarochromanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra