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

2012-09-12 02:58:36 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041307

Secondary Accession Numbers

HMDB41307

Metabolite Identification

Common Name

Italipyrone

Description

Italipyrone belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Italipyrone has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), black tea, herbal tea, and herbs and spices. This could make italipyrone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Italipyrone.

Structure

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


  Mrv0541 05061312342D          

 29 31  0  0  0  0            999 V2000
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0041307
     RDKit          3D
Italipyrone
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.6153   -4.0008   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.0165   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -3.2359   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.7565    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.5221   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.4961   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.8472    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.4888   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    2.5663    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    3.9996    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.7102    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    4.7221    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.8793    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.5770    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.5255    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.2639    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.1558    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.7275    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.5660    2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    0.8184    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1222   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.3078   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.8435   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.8021   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.6595   -2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.9387   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.7810   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.2003    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.5628    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -4.9193   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.9084   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -2.3602   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -3.4253   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -4.0908   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -1.6305    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.2713   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.6176   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    1.9830   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.8127    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    4.3128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    4.6755   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    3.4737    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.1116    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.3213    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.0715    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.3679   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2786   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.6648    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.0603   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -1.7417   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -1.3391   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.7185   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.6330   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  2  0
 28 29  1  0
 29  4  1  0
 28  6  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv0541 05061312342D          

 29 31  0  0  0  0            999 V2000
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041307

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,25-27H,2,6-8H2,1,3-5H3

> <INCHI_KEY>
KSYXICOARFSMFI-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.4218

> <EXACT_MASS>
400.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73307707907472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methyl-4H-pyran-4-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
4.988342126999999

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.186511706858457

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.919700811660923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669371718182801

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
118.21959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methylpyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041307
     RDKit          3D
Italipyrone
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.6153   -4.0008   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.0165   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -3.2359   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.7565    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.5221   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.4961   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.8472    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.4888   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    2.5663    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    3.9996    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.7102    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    4.7221    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.8793    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.5770    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.5255    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.2639    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.1558    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.7275    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.5660    2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    0.8184    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1222   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.3078   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.8435   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.8021   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.6595   -2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.9387   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.7810   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.2003    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.5628    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -4.9193   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.9084   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -2.3602   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -3.4253   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -4.0908   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -1.6305    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.2713   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.6176   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    1.9830   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.8127    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    4.3128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    4.6755   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    3.4737    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.1116    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.3213    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.0715    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.3679   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2786   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.6648    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.0603   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -1.7417   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -1.3391   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.7185   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.6330   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  2  0
 28 29  1  0
 29  4  1  0
 28  6  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  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       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -2.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.530  -3.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.103   1.009   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.531  -1.007   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   15                                                       
CONECT    7   12   14                                                       
CONECT    8   13   16                                                       
CONECT    9    2    3   16                                                  
CONECT   10    4   15   18                                                  
CONECT   11    5   17   23                                                  
CONECT   12    7   19   21                                                  
CONECT   13    8   20   21                                                  
CONECT   14    7   18   22                                                  
CONECT   15    6   10   29                                                  
CONECT   16    8    9   28                                                  
CONECT   17   11   19   20                                                  
CONECT   18   10   14   24                                                  
CONECT   19   12   17   25                                                  
CONECT   20   13   17   26                                                  
CONECT   21   12   13   28                                                  
CONECT   22   14   27   29                                                  
CONECT   23   11                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   22                                                            
CONECT   28   16   21                                                       
CONECT   29   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041307
HETATM    1  C1  UNL     1      -2.615  -4.001  -0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.427  -3.016  -0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.889  -3.236  -0.825  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.029  -1.756   0.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.395  -0.522  -0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.543   0.496  -0.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.724   1.847   0.122  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.843   2.489  -0.445  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.773   2.566   0.844  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.953   4.000   1.006  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.129   4.710   0.417  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.154   4.722   1.635  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.678   1.879   1.385  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.243   2.577   2.089  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.521   0.526   1.221  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.619  -0.264   1.740  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.888  -0.156   1.056  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.873   0.728   1.386  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.792   1.566   2.498  1.00  0.00           O  
HETATM   20  O5  UNL     1       3.975   0.818   0.651  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.236   0.122  -0.402  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.519   0.308  -1.164  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.436  -0.844  -0.860  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.302  -0.802  -0.814  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.504  -1.659  -2.011  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.120  -0.939  -0.075  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.297  -1.781  -0.470  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.488  -0.200   0.491  1.00  0.00           C  
HETATM   29  O7  UNL     1      -1.621  -1.563   0.155  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.945  -4.919  -1.375  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.527  -3.908  -0.758  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.503  -2.360  -0.518  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.095  -3.425  -1.902  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.278  -4.091  -0.212  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.454  -1.630   1.076  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.453  -0.271  -0.736  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.968  -0.618  -1.771  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.532   1.983  -0.964  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.097   5.813   0.673  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.029   4.313   0.928  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.160   4.676  -0.671  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.429   3.474   2.348  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.762   0.112   2.808  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.299  -1.321   1.910  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.652   1.071   3.392  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.344   0.368  -2.253  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.996   1.279  -0.852  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.974  -0.665   0.089  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.140  -1.060  -1.691  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.781  -1.742  -0.676  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.371  -1.339  -2.598  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.639  -2.718  -1.660  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.625  -1.633  -2.689  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5   29   35
CONECT    5    6   36   37
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   13   13
CONECT   10   11   12   12
CONECT   11   39   40   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   28   28
CONECT   16   17   43   44
CONECT   17   18   18   26
CONECT   18   19   20
CONECT   19   45
CONECT   20   21
CONECT   21   22   24   24
CONECT   22   23   46   47
CONECT   23   48   49   50
CONECT   24   25   26
CONECT   25   51   52   53
CONECT   26   27   27
CONECT   28   29
END

HMDB0041307
     RDKit          3D
Italipyrone
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.6153   -4.0008   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.0165   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -3.2359   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.7565    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.5221   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.4961   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.8472    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.4888   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    2.5663    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    3.9996    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.7102    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    4.7221    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.8793    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.5770    2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.5255    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.2639    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.1558    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.7275    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.5660    2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    0.8184    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.1222   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    0.3078   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.8435   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.8021   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.6595   -2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.9387   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.7810   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.2003    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.5628    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -4.9193   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.9084   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -2.3602   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -3.4253   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -4.0908   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -1.6305    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.2713   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.6176   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    1.9830   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    5.8127    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    4.3128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    4.6755   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    3.4737    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.1116    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.3213    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.0715    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.3679   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2786   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.6648    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.0603   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -1.7417   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -1.3391   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.7185   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.6330   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  2  0
 28 29  1  0
 29  4  1  0
 28  6  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Molecular Weight

400.4218

Monoisotopic Molecular Weight

400.152203122

IUPAC Name

3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methyl-4H-pyran-4-one

Traditional Name

3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methylpyran-4-one

CAS Registry Number

75680-21-6

SMILES

CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1

InChI Identifier

InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,25-27H,2,6-8H2,1,3-5H3

InChI Key

KSYXICOARFSMFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Cyclic ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041307)
Cell membrane (HMDB: HMDB0041307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041307)

Source

Exogenous

Exogenous (HMDB: HMDB0041307)

Food

Food (HMDB: HMDB0041307)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041307)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041307)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.89 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	0.062 g/L	ALOGPS
logP	2.68	ALOGPS
logP	4.99	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.22 m³·mol⁻¹	ChemAxon
Polarizability	41.73 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	192.35	30932474
DeepCCS	[M-H]-	189.992	30932474
DeepCCS	[M-2H]-	223.579	30932474
DeepCCS	[M+Na]+	198.849	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.1	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Italipyrone	CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1	4467.6	Standard polar	33892256
Italipyrone	CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1	3064.6	Standard non polar	33892256
Italipyrone	CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1	3370.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Italipyrone,1TMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O)OC(CC)=C(C)C1=O)=C(O)C(C(C)=O)=C2O[Si](C)(C)C	3068.3	Semi standard non polar	33892256
Italipyrone,1TMS,isomer #2	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O[Si](C)(C)C)C(CC3=C(O)OC(CC)=C(C)C3=O)=C2O1	3065.8	Semi standard non polar	33892256
Italipyrone,1TMS,isomer #3	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O)C(CC3=C(O[Si](C)(C)C)OC(CC)=C(C)C3=O)=C2O1	3044.6	Semi standard non polar	33892256
Italipyrone,2TMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O[Si](C)(C)C)OC(CC)=C(C)C1=O)=C(O)C(C(C)=O)=C2O[Si](C)(C)C	3031.4	Semi standard non polar	33892256
Italipyrone,2TMS,isomer #2	C=C(C)C1CC2=C(O1)C(CC1=C(O)OC(CC)=C(C)C1=O)=C(O[Si](C)(C)C)C(C(C)=O)=C2O[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Italipyrone,2TMS,isomer #3	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O[Si](C)(C)C)C(CC3=C(O[Si](C)(C)C)OC(CC)=C(C)C3=O)=C2O1	3035.3	Semi standard non polar	33892256
Italipyrone,3TMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O[Si](C)(C)C)OC(CC)=C(C)C1=O)=C(O[Si](C)(C)C)C(C(C)=O)=C2O[Si](C)(C)C	3085.3	Semi standard non polar	33892256
Italipyrone,1TBDMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O)OC(CC)=C(C)C1=O)=C(O)C(C(C)=O)=C2O[Si](C)(C)C(C)(C)C	3301.0	Semi standard non polar	33892256
Italipyrone,1TBDMS,isomer #2	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O)OC(CC)=C(C)C3=O)=C2O1	3290.1	Semi standard non polar	33892256
Italipyrone,1TBDMS,isomer #3	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O)C(CC3=C(O[Si](C)(C)C(C)(C)C)OC(CC)=C(C)C3=O)=C2O1	3291.5	Semi standard non polar	33892256
Italipyrone,2TBDMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O[Si](C)(C)C(C)(C)C)OC(CC)=C(C)C1=O)=C(O)C(C(C)=O)=C2O[Si](C)(C)C(C)(C)C	3530.4	Semi standard non polar	33892256
Italipyrone,2TBDMS,isomer #2	C=C(C)C1CC2=C(O1)C(CC1=C(O)OC(CC)=C(C)C1=O)=C(O[Si](C)(C)C(C)(C)C)C(C(C)=O)=C2O[Si](C)(C)C(C)(C)C	3548.6	Semi standard non polar	33892256
Italipyrone,2TBDMS,isomer #3	C=C(C)C1CC2=C(O)C(C(C)=O)=C(O[Si](C)(C)C(C)(C)C)C(CC3=C(O[Si](C)(C)C(C)(C)C)OC(CC)=C(C)C3=O)=C2O1	3519.5	Semi standard non polar	33892256
Italipyrone,3TBDMS,isomer #1	C=C(C)C1CC2=C(O1)C(CC1=C(O[Si](C)(C)C(C)(C)C)OC(CC)=C(C)C1=O)=C(O[Si](C)(C)C(C)(C)C)C(C(C)=O)=C2O[Si](C)(C)C(C)(C)C	3758.4	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 - Italipyrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-3029000000-fa8143ed3415e0257b43	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italipyrone GC-MS (3 TMS) - 70eV, Positive	splash10-0udl-4007149000-ca7d9ba58337eb0d8645	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Italipyrone 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 - Italipyrone 10V, Positive-QTOF	splash10-0udi-1327900000-8d219a59b503e56f8714	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 20V, Positive-QTOF	splash10-0frt-5869300000-530298ffd661cd6b1406	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 40V, Positive-QTOF	splash10-07vi-5906000000-1c87ebd8cc685e7c684b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 10V, Negative-QTOF	splash10-0zfs-0009000000-d70acc87889f8124e9a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 20V, Negative-QTOF	splash10-0zfr-1937000000-08bc675f90822c52fc01	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 40V, Negative-QTOF	splash10-0ab9-9782000000-dde345319c6885823189	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 10V, Positive-QTOF	splash10-0udi-0003900000-a924f7d15bf735c5589a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 20V, Positive-QTOF	splash10-0uyj-0359300000-561544853c6ed77e888b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 40V, Positive-QTOF	splash10-0a71-5984000000-3a7bdb5ece900ccaca1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 10V, Negative-QTOF	splash10-0002-0009000000-b5cc07f9311a9f1f61a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 20V, Negative-QTOF	splash10-000t-0139000000-b2b4566104592cc2e73d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Italipyrone 40V, Negative-QTOF	splash10-0pb9-0491000000-0ce6cc816a7dd92dd5ee	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

FDB021226

KNApSAcK ID

Not Available

Chemspider ID

35015149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891301

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 Italipyrone (HMDB0041307)

MOL for HMDB0041307 (Italipyrone)

3D MOL for HMDB0041307 (Italipyrone)

3D SDF for HMDB0041307 (Italipyrone)

3D-SDF for HMDB0041307 (Italipyrone)

PDB for HMDB0041307 (Italipyrone)

3D PDB for HMDB0041307 (Italipyrone)

SMILES for HMDB0041307 (Italipyrone)

INCHI for HMDB0041307 (Italipyrone)

Structure for HMDB0041307 (Italipyrone)

3D Structure for HMDB0041307 (Italipyrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra