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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:39 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041308

Secondary Accession Numbers

HMDB41308

Metabolite Identification

Common Name

Italidipyrone

Description

Italidipyrone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Italidipyrone has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, teas (Camellia sinensis), and herbs and spices. This could make italidipyrone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Italidipyrone.

Structure

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


  Mrv0541 05061312342D          

 39 41  0  0  0  0            999 V2000
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -6.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
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  9  3  1  0  0  0  0
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 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 39 20  1  0  0  0  0
 39 29  1  0  0  0  0
M  END

HMDB0041308
     RDKit          3D
Italidipyrone
 73 75  0  0  0  0  0  0  0  0999 V2000
   -4.4809    4.7574   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    4.3558    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4600    1.7919    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.9376    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    0.5652    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 73  1  0
M  END


  Mrv0541 05061312342D          

 39 41  0  0  0  0            999 V2000
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 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20  9  1  0  0  0  0
 20 14  2  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  2  0  0  0  0
 27 16  2  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  2  0  0  0  0
 37 29  2  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 39 20  1  0  0  0  0
 39 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041308

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3

> <INCHI_KEY>
NAKDDLYFPVLAAL-UHFFFAOYSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.5743

> <EXACT_MASS>
542.215197308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.38771035637726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.239573414666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.054837094084103

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.44482169221673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6655240546732015

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
147.42190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041308
     RDKit          3D
Italidipyrone
 73 75  0  0  0  0  0  0  0  0999 V2000
   -4.4809    4.7574   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    4.3558    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.0123    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    2.9439    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7919    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.9376    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    0.5652    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -0.7014    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.2009    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.8367    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.0634    2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.3353    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.9333    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.3457    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    0.7680    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.0141    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.9724   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.4275    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    2.7242   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    4.0224   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    5.0951   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.3088   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.1667   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8786   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -2.2474   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.7662   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -2.6850   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -3.6921   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -3.9590   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -4.4642   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -5.0110   -3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -5.8080   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.6638   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -2.1547    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -2.5266    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.6314    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -0.5230    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.8366    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    1.8881   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    4.2926   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    5.8763   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    4.5131   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    5.1198    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    4.3968    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -0.7035    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.4765    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.3909    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.9167    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -1.7145    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -0.8724    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.7460   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    3.1526    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    1.5192    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    4.3679   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    3.8161   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    4.8802    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    5.2605    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    6.0790   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -2.6504   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.0466   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -4.1038   -4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -5.5404   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -5.6281   -4.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -6.4021   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -6.3588   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -6.6821    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -5.3568   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -5.0118    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.0385   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.5825    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    2.8306    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    1.0962    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    1.7487   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 12 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 27 34  2  0
 34 35  1  0
  7 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  2  0
 34  9  1  0
 23 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 26 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.619 -10.725   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.096  -5.684   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.269 -10.725   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   12                                                       
CONECT    8    2   19                                                       
CONECT    9    3   20                                                       
CONECT   10   15   17                                                       
CONECT   11   16   18                                                       
CONECT   12    4    7   22                                                  
CONECT   13    5   19   23                                                  
CONECT   14    6   20   24                                                  
CONECT   15   10   25   26                                                  
CONECT   16   11   25   27                                                  
CONECT   17   10   23   28                                                  
CONECT   18   11   24   29                                                  
CONECT   19    8   13   38                                                  
CONECT   20    9   14   39                                                  
CONECT   21   22   26   27                                                  
CONECT   22   12   21   30                                                  
CONECT   23   13   17   31                                                  
CONECT   24   14   18   32                                                  
CONECT   25   15   16   33                                                  
CONECT   26   15   21   34                                                  
CONECT   27   16   21   35                                                  
CONECT   28   17   36   38                                                  
CONECT   29   18   37   39                                                  
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   19   28                                                       
CONECT   39   20   29                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0041308
HETATM    1  C1  UNL     1      -4.481   4.757  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.751   4.356   0.863  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.152   3.012   1.180  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.074   2.944   1.877  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.460   1.792   2.214  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.425   1.938   2.903  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.927   0.565   1.844  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.300  -0.701   2.177  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.151  -1.201   1.418  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.143  -0.837   1.583  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.529   0.063   2.544  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.199  -1.335   0.812  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.592  -0.933   0.996  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.977   0.346   0.418  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.284   0.768   0.536  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.231   0.014   1.198  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.714   1.972  -0.004  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.125   2.428   0.124  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.765   2.724  -0.665  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.206   4.022  -1.255  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.386   5.095  -0.228  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.521   2.309  -0.769  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.107   1.167  -0.259  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.892   0.879  -0.425  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.876  -2.247  -0.162  1.00  0.00           C  
HETATM   26  O7  UNL     1       1.847  -2.766  -0.958  1.00  0.00           O  
HETATM   27  C20 UNL     1      -0.421  -2.685  -0.402  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.737  -3.692  -1.398  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.985  -3.959  -1.563  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.175  -4.464  -2.237  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.643  -5.011  -3.478  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.508  -5.808  -1.560  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.139  -5.664  -0.226  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.424  -2.155   0.393  1.00  0.00           C  
HETATM   35  O9  UNL     1      -2.703  -2.527   0.230  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.112   0.631   1.080  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.727  -0.523   0.625  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.713   1.837   0.754  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.963   1.888  -0.057  1.00  0.00           C  
HETATM   40  H1  UNL     1      -3.548   4.293  -0.935  1.00  0.00           H  
HETATM   41  H2  UNL     1      -4.404   5.876  -0.609  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.342   4.513  -1.244  1.00  0.00           H  
HETATM   43  H4  UNL     1      -4.282   5.120   1.551  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.832   4.397   1.128  1.00  0.00           H  
HETATM   45  H6  UNL     1      -1.954  -0.703   3.267  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.128  -1.476   2.221  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.434   0.391   2.740  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.823  -0.917   2.099  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.266  -1.714   0.600  1.00  0.00           H  
HETATM   50  H11 UNL     1       4.965  -0.872   1.608  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.551   2.746  -0.839  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.269   3.153   0.948  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.720   1.519   0.427  1.00  0.00           H  
HETATM   54  H15 UNL     1       3.456   4.368  -1.999  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.127   3.816  -1.836  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.817   4.880   0.719  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.448   5.261   0.041  1.00  0.00           H  
HETATM   58  H19 UNL     1       3.989   6.079  -0.582  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.807  -2.650  -1.038  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.053  -4.047  -2.637  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.837  -4.104  -4.063  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.514  -5.540  -3.096  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.105  -5.628  -4.013  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.430  -6.402  -1.429  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.234  -6.359  -2.221  1.00  0.00           H  
HETATM   66  H27 UNL     1       1.149  -6.682   0.286  1.00  0.00           H  
HETATM   67  H28 UNL     1       2.208  -5.357  -0.238  1.00  0.00           H  
HETATM   68  H29 UNL     1       0.582  -5.012   0.475  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.331  -3.039  -0.222  1.00  0.00           H  
HETATM   70  H31 UNL     1      -5.556  -0.583   0.083  1.00  0.00           H  
HETATM   71  H32 UNL     1      -6.505   2.831   0.038  1.00  0.00           H  
HETATM   72  H33 UNL     1      -6.655   1.096   0.345  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.752   1.749  -1.139  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   38   38
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   36   36
CONECT    8    9   45   46
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   25   25
CONECT   13   14   48   49
CONECT   14   15   15   23
CONECT   15   16   17
CONECT   16   50
CONECT   17   18   19   19
CONECT   18   51   52   53
CONECT   19   20   22
CONECT   20   21   54   55
CONECT   21   56   57   58
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   27
CONECT   26   59
CONECT   27   28   34   34
CONECT   28   29   29   30
CONECT   30   31   32   60
CONECT   31   61   62   63
CONECT   32   33   64   65
CONECT   33   66   67   68
CONECT   34   35
CONECT   35   69
CONECT   36   37   38
CONECT   37   70
CONECT   38   39
CONECT   39   71   72   73
END

HMDB0041308
     RDKit          3D
Italidipyrone
 73 75  0  0  0  0  0  0  0  0999 V2000
   -4.4809    4.7574   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    4.3558    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    3.0123    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    2.9439    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7919    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.9376    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    0.5652    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -0.7014    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.2009    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.8367    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.0634    2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.3353    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.9333    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.3457    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    0.7680    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.0141    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.9724   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.4275    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    2.7242   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    4.0224   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    5.0951   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.3088   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.1667   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8786   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -2.2474   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.7662   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -2.6850   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -3.6921   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -3.9590   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -4.4642   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -5.0110   -3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -5.8080   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -5.6638   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -2.1547    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -2.5266    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.6314    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -0.5230    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    1.8366    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    1.8881   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    4.2926   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    5.8763   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    4.5131   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    5.1198    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    4.3968    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -0.7035    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.4765    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.3909    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.9167    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -1.7145    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -0.8724    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.7460   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    3.1526    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    1.5192    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    4.3679   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    3.8161   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    4.8802    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    5.2605    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    6.0790   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -2.6504   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.0466   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -4.1038   -4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -5.5404   -3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -5.6281   -4.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -6.4021   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -6.3588   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -6.6821    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -5.3568   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -5.0118    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.0385   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -0.5825    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    2.8306    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6553    1.0962    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    1.7487   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 12 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 27 34  2  0
 34 35  1  0
  7 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  2  0
 34  9  1  0
 23 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 26 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₀

Average Molecular Weight

542.5743

Monoisotopic Molecular Weight

542.215197308

IUPAC Name

6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one

Traditional Name

6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methylpyran-2-one

CAS Registry Number

75680-22-7

SMILES

CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O

InChI Identifier

InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3

InChI Key

NAKDDLYFPVLAAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phenylpropane
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041308)

Cellular substructure

Membrane (HMDB: HMDB0041308)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041308)

Source

Exogenous

Food

Food (HMDB: HMDB0041308)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041308)

Not Available

Nutrient (HMDB: HMDB0041308)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.074 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.57	ALOGPS
logP	6.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.42 m³·mol⁻¹	ChemAxon
Polarizability	56.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.363	31661259
DarkChem	[M-H]-	223.607	31661259
DeepCCS	[M+H]+	220.01	30932474
DeepCCS	[M-H]-	217.615	30932474
DeepCCS	[M-2H]-	250.818	30932474
DeepCCS	[M+Na]+	225.863	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	226.4	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.4	32859911
AllCCS	[M-H]-	232.6	32859911
AllCCS	[M+Na-2H]-	235.0	32859911
AllCCS	[M+HCOO]-	237.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Italidipyrone	CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O	5466.6	Standard polar	33892256
Italidipyrone	CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O	3803.8	Standard non polar	33892256
Italidipyrone	CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O	4535.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Italidipyrone,1TMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	4093.8	Semi standard non polar	33892256
Italidipyrone,1TMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O)C(=O)O1	4047.0	Semi standard non polar	33892256
Italidipyrone,1TMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	4097.9	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O[Si](C)(C)C)C(CC3=C(O)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	4034.9	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	4000.4	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	4028.1	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #4	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3999.8	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #5	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	4012.3	Semi standard non polar	33892256
Italidipyrone,2TMS,isomer #6	CCC1=C(C)C(O[Si](C)(C)C)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O)C(=O)O1	3986.8	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O[Si](C)(C)C)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3985.8	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O[Si](C)(C)C)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	3930.8	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O[Si](C)(C)C)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3932.6	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #4	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3946.9	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #5	CCC1=C(C)C(O[Si](C)(C)C)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	3914.9	Semi standard non polar	33892256
Italidipyrone,3TMS,isomer #6	CCC1=C(C)C(O[Si](C)(C)C)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	3928.3	Semi standard non polar	33892256
Italidipyrone,4TMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O[Si](C)(C)C)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3912.8	Semi standard non polar	33892256
Italidipyrone,4TMS,isomer #2	CCC1=C(C)C(O[Si](C)(C)C)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O[Si](C)(C)C)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C)C(=O)O1	3887.0	Semi standard non polar	33892256
Italidipyrone,4TMS,isomer #3	CCC1=C(C)C(O[Si](C)(C)C)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C)C(=O)O1	3899.4	Semi standard non polar	33892256
Italidipyrone,1TBDMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	4333.6	Semi standard non polar	33892256
Italidipyrone,1TBDMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O)C(=O)O1	4277.6	Semi standard non polar	33892256
Italidipyrone,1TBDMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4332.1	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4514.5	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	4471.0	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4527.8	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #4	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4469.8	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #5	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4476.0	Semi standard non polar	33892256
Italidipyrone,2TBDMS,isomer #6	CCC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O)C(=O)O1	4444.1	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #1	CCC1=C(C)C(O)=C(CC2=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4669.4	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #2	CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4647.0	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #3	CCC1=C(C)C(O)=C(CC2=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O)C(C(=O)C(C)CC)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4647.8	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #4	CCC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4635.2	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #5	CCC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC2=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)C(C)CC)=C2O)C(=O)O1	4627.1	Semi standard non polar	33892256
Italidipyrone,3TBDMS,isomer #6	CCC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(CC2=C(O)C(C(=O)C(C)CC)=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CC)OC3=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O1	4642.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3001930000-f2ff8861bdafd0098edd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1000009000-dbd2c4be2acb35fd360d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italidipyrone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	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 - Italidipyrone 10V, Positive-QTOF	splash10-0006-1201190000-94d6c4831c3f55521d9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 20V, Positive-QTOF	splash10-00kr-9807580000-df5a77ef57127bdff02e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 40V, Positive-QTOF	splash10-0a6r-9503020000-f40f7727ee4f6096eaf4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 10V, Negative-QTOF	splash10-0006-1101490000-1461ffe592fabf516fde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 20V, Negative-QTOF	splash10-0zfr-3912540000-91a2e7bc4d04a49c5b0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 40V, Negative-QTOF	splash10-03di-4503940000-43d9d606aec838396f85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 10V, Negative-QTOF	splash10-0006-0000090000-be860620eb25946c29b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 20V, Negative-QTOF	splash10-0006-0103290000-102e54d6cd3f20412bcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 40V, Negative-QTOF	splash10-00y0-0291000000-c57e63a9940a4a2daec2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 10V, Positive-QTOF	splash10-0006-0000090000-61f78e40c9a482fe32e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 20V, Positive-QTOF	splash10-00m0-0229000000-39c3c4ddbdbd9f2ac0b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italidipyrone 40V, Positive-QTOF	splash10-0pba-1911310000-79202f502e85f7261cf3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021227

KNApSAcK ID

Not Available

Chemspider ID

35015150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891311

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 Italidipyrone (HMDB0041308)

MOL for HMDB0041308 (Italidipyrone)

3D MOL for HMDB0041308 (Italidipyrone)

3D SDF for HMDB0041308 (Italidipyrone)

3D-SDF for HMDB0041308 (Italidipyrone)

PDB for HMDB0041308 (Italidipyrone)

3D PDB for HMDB0041308 (Italidipyrone)

SMILES for HMDB0041308 (Italidipyrone)

INCHI for HMDB0041308 (Italidipyrone)

Structure for HMDB0041308 (Italidipyrone)

3D Structure for HMDB0041308 (Italidipyrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra