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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:19:01 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038971

Secondary Accession Numbers

HMDB38971

Metabolite Identification

Common Name

Diacetylfusarochromanone

Description

Diacetylfusarochromanone 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 Diacetylfusarochromanone.

Structure

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

  Mrv0541 08271307252D          

 27 28  0  0  0  0            999 V2000
    0.0994    0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -1.2604    0.0000 C   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
 20 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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0038971
     RDKit          3D
Diacetylfusarochromanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1314    0.1354    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    1.2380    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    2.2300    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    1.0738    1.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.9105    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.2694   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0198   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -0.8422   -1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -0.4204   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.8920   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.5032    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.4741    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.8704   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.0388    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.4239    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.8058    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.7375    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.2748   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.1004   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.5472   -1.9471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.1768   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.3166   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.0882   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.7267   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636    0.1341    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.9655   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.0956    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1041    3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    0.5297    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.7642    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2834    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.8004    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.4194   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.2201    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -0.3968   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -1.1406   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    0.6026   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.5382    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    1.1715    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.4896    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.1631    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.1211   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5840   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.1005   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.1813   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748    0.1680   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -0.2135    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    1.1338    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -2.1450   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -2.8241   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -1.8148   -0.7998 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 19 14  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

  Mrv0541 08271307252D          

 27 28  0  0  0  0            999 V2000
    0.0994    0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -1.2604    0.0000 C   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
 20 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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038971

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O6/c1-10(22)21-12(9-26-11(2)23)7-14(24)13-5-6-16-17(18(13)20)15(25)8-19(3,4)27-16/h5-6,12H,7-9,20H2,1-4H3,(H,21,22)

> <INCHI_KEY>
NJAMLUYVOHURJN-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O6

> <MOLECULAR_WEIGHT>
376.4037

> <EXACT_MASS>
376.16343651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30904549743131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9799570506666668

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.193274443164032

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845662278155366

> <JCHEM_PKA_STRONGEST_BASIC>
0.49013165338190007

> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999

> <JCHEM_REFRACTIVITY>
97.84140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038971
     RDKit          3D
Diacetylfusarochromanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1314    0.1354    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    1.2380    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    2.2300    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    1.0738    1.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.9105    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.2694   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0198   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -0.8422   -1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -0.4204   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.8920   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.5032    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.4741    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.8704   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.0388    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.4239    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.8058    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.7375    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.2748   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.1004   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.5472   -1.9471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.1768   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.3166   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.0882   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.7267   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636    0.1341    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.9655   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.0956    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1041    3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    0.5297    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.7642    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2834    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.8004    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.4194   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.2201    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -0.3968   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -1.1406   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    0.6026   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.5382    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    1.1715    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.4896    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.1631    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.1211   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5840   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.1005   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.1813   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748    0.1680   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -0.2135    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    1.1338    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -2.1450   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -2.8241   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -1.8148   -0.7998 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 19 14  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  N   UNK     0       0.186   1.497   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.186  -0.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.148  -0.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.148  -2.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.186  -3.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.187  -0.813   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.187  -2.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.703  -2.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.713  -3.800   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.853  -3.123   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.519  -2.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.519  -0.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.853  -0.043   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.853   1.497   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.482   1.497   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.482  -0.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.815  -0.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.815  -2.353   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.149  -3.123   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.483  -2.353   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.482  -3.123   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.482  -4.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.815  -5.433   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.148  -5.433   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.816  -4.663   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.816  -3.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.150  -2.353   0.000  0.00  0.00           C+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   26                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0038971
HETATM    1  C1  UNL     1       6.131   0.135   2.676  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.076   1.238   2.446  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.327   2.230   3.207  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.079   1.074   1.542  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.060   0.910   0.620  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.380  -0.269  -0.316  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.632   0.020  -0.931  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.235  -0.842  -1.849  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.539  -0.420  -2.400  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.626  -1.892  -2.127  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.705   0.503   1.279  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.681   0.474   0.241  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.991   0.870  -0.940  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.683   0.039   0.405  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.252  -0.424   1.562  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.571  -0.806   1.699  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.428  -0.737   0.611  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.863  -0.275  -0.560  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.565   0.100  -0.689  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.097   0.547  -1.947  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.808  -0.177  -1.695  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.385  -0.317  -2.836  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.231   0.088  -1.382  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.737  -0.727  -0.236  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.764   0.134   0.493  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.460  -1.965  -0.774  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.751  -1.096   0.657  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.147  -0.104   3.743  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.109   0.530   2.294  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.889  -0.764   2.117  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.548   2.283   1.910  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.816   1.800   0.027  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.665  -0.419  -1.115  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.468  -1.220   0.241  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.432  -0.397  -3.513  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.351  -1.141  -2.112  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.751   0.603  -2.094  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.883  -0.538   1.638  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.521   1.171   2.119  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.600  -0.490   2.445  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.974  -1.163   2.631  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.773  -0.121  -2.655  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.102   1.584  -2.087  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.807  -0.100  -2.335  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.388   1.181  -1.194  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.675   0.168  -0.112  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.004  -0.213   1.485  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.296   1.134   0.579  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.135  -2.145  -1.830  1.00  0.00           H  
HETATM   50  H23 UNL     1      -6.157  -2.824  -0.138  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.537  -1.815  -0.800  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5   31
CONECT    5    6   11   32
CONECT    6    7   33   34
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   35   36   37
CONECT   11   12   38   39
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   27
CONECT   18   19   19   21
CONECT   19   20
CONECT   20   42   43
CONECT   21   22   22   23
CONECT   23   24   44   45
CONECT   24   25   26   27
CONECT   25   46   47   48
CONECT   26   49   50   51
END

HMDB0038971
     RDKit          3D
Diacetylfusarochromanone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1314    0.1354    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    1.2380    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    2.2300    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    1.0738    1.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.9105    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.2694   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0198   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -0.8422   -1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -0.4204   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.8920   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.5032    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.4741    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.8704   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.0388    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.4239    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.8058    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.7375    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.2748   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.1004   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.5472   -1.9471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.1768   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.3166   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    0.0882   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.7267   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636    0.1341    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.9655   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.0956    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1041    3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    0.5297    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.7642    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2834    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.8004    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.4194   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.2201    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -0.3968   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -1.1406   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508    0.6026   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.5382    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    1.1715    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -0.4896    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.1631    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.1211   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.5840   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.1005   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.1813   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748    0.1680   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -0.2135    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    1.1338    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -2.1450   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -2.8241   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -1.8148   -0.7998 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 19 14  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone	HMDB
N-[1-(Acetyloxy)-4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutan-2-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₂₄N₂O₆

Average Molecular Weight

376.4037

Monoisotopic Molecular Weight

376.16343651

IUPAC Name

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

Traditional Name

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

CAS Registry Number

104653-91-0

SMILES

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

InChI Identifier

InChI=1S/C19H24N2O6/c1-10(22)21-12(9-26-11(2)23)7-14(24)13-5-6-16-17(18(13)20)15(25)8-19(3,4)27-16/h5-6,12H,7-9,20H2,1-4H3,(H,21,22)

InChI Key

NJAMLUYVOHURJN-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
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
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038971)
Cytoplasm (HMDB: HMDB0038971)

Source

Exogenous

Exogenous (HMDB: HMDB0038971)

Food

Food (HMDB: HMDB0038971)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038971)

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	0.06 g/L	ALOGPS
logP	1.16	ALOGPS
logP	0.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	0.49	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	7	ChemAxon
Refractivity	97.84 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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]+	191.415	31661259
DarkChem	[M-H]-	191.527	31661259
DeepCCS	[M+H]+	187.398	30932474
DeepCCS	[M-H]-	185.04	30932474
DeepCCS	[M-2H]-	218.394	30932474
DeepCCS	[M+Na]+	193.622	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diacetylfusarochromanone	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	4201.5	Standard polar	33892256
Diacetylfusarochromanone	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	2917.3	Standard non polar	33892256
Diacetylfusarochromanone	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	3054.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diacetylfusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	3070.7	Semi standard non polar	33892256
Diacetylfusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	2971.2	Standard non polar	33892256
Diacetylfusarochromanone,1TMS,isomer #2	CC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C	2953.0	Semi standard non polar	33892256
Diacetylfusarochromanone,1TMS,isomer #2	CC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C	2971.2	Standard non polar	33892256
Diacetylfusarochromanone,2TMS,isomer #1	CC(=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	3024.2	Semi standard non polar	33892256
Diacetylfusarochromanone,2TMS,isomer #1	CC(=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	2997.2	Standard non polar	33892256
Diacetylfusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	2947.0	Semi standard non polar	33892256
Diacetylfusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	3020.3	Standard non polar	33892256
Diacetylfusarochromanone,3TMS,isomer #1	CC(=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	2943.0	Semi standard non polar	33892256
Diacetylfusarochromanone,3TMS,isomer #1	CC(=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	3077.3	Standard non polar	33892256
Diacetylfusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	3283.9	Semi standard non polar	33892256
Diacetylfusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	3194.3	Standard non polar	33892256
Diacetylfusarochromanone,1TBDMS,isomer #2	CC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C(C)(C)C	3176.4	Semi standard non polar	33892256
Diacetylfusarochromanone,1TBDMS,isomer #2	CC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)N(C(C)=O)[Si](C)(C)C(C)(C)C	3206.2	Standard non polar	33892256
Diacetylfusarochromanone,2TBDMS,isomer #1	CC(=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	3471.2	Semi standard non polar	33892256
Diacetylfusarochromanone,2TBDMS,isomer #1	CC(=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	3419.8	Standard non polar	33892256
Diacetylfusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(C)=O)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	3406.2	Semi standard non polar	33892256
Diacetylfusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(C)=O)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	3431.9	Standard non polar	33892256
Diacetylfusarochromanone,3TBDMS,isomer #1	CC(=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)N(C(C)=O)[Si](C)(C)C(C)(C)C	3612.6	Semi standard non polar	33892256
Diacetylfusarochromanone,3TBDMS,isomer #1	CC(=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)N(C(C)=O)[Si](C)(C)C(C)(C)C	3663.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetylfusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-6196000000-e2fc52e472bb4a3cd84a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diacetylfusarochromanone 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 - Diacetylfusarochromanone 10V, Positive-QTOF	splash10-07gi-0009000000-a98188d4a76b13f30630	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 20V, Positive-QTOF	splash10-014i-2498000000-b790b99a354c2a6c46d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 40V, Positive-QTOF	splash10-07vi-9461000000-c57abbc9f59b66d3ac21	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 10V, Negative-QTOF	splash10-056r-2009000000-40e87a102ff9747e3c8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 20V, Negative-QTOF	splash10-0a4l-9316000000-e8837b45d4fbf2fb2cb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 40V, Negative-QTOF	splash10-0a4i-9010000000-83ea61040648c68f1a71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 10V, Positive-QTOF	splash10-016r-0039000000-5cbf446a0d4d316be747	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 20V, Positive-QTOF	splash10-066u-0095000000-1213bad874daf3451411	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 40V, Positive-QTOF	splash10-0006-2290000000-5c43146643aa4cb30746	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 10V, Negative-QTOF	splash10-0a4i-9023000000-e78d2a5f4cf60efd1cda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 20V, Negative-QTOF	splash10-0a4i-9010000000-324dae9081a0e08e0435	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diacetylfusarochromanone 40V, Negative-QTOF	splash10-052f-9020000000-c123bbde7426027391ba	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

FDB018457

KNApSAcK ID

C00023942

Chemspider ID

35014705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752502

PDB ID

Not Available

ChEBI ID

175835

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 Diacetylfusarochromanone (HMDB0038971)

MOL for HMDB0038971 (Diacetylfusarochromanone)

3D MOL for HMDB0038971 (Diacetylfusarochromanone)

3D SDF for HMDB0038971 (Diacetylfusarochromanone)

3D-SDF for HMDB0038971 (Diacetylfusarochromanone)

PDB for HMDB0038971 (Diacetylfusarochromanone)

3D PDB for HMDB0038971 (Diacetylfusarochromanone)

SMILES for HMDB0038971 (Diacetylfusarochromanone)

INCHI for HMDB0038971 (Diacetylfusarochromanone)

Structure for HMDB0038971 (Diacetylfusarochromanone)

3D Structure for HMDB0038971 (Diacetylfusarochromanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra