Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:48 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032784

Secondary Accession Numbers

HMDB32784

Metabolite Identification

Common Name

5-Ethoxysorgoleone 358

Description

5-Ethoxysorgoleone 358 belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. 5-Ethoxysorgoleone 358 has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 5-ethoxysorgoleone 358 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethoxysorgoleone 358.

Structure

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


  Mrv0541 05061306412D          

 27 27  0  0  0  0            999 V2000
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0032784
     RDKit          3D
5-Ethoxysorgoleone 358
 59 59  0  0  0  0  0  0  0  0999 V2000
  -10.0000   -1.0814    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766   -1.7311   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085   -1.3512   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625   -0.2054   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.2684    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.8786    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.2492    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.6001    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.9855   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.1537    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.1935   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.3326    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    1.9175    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    1.0874    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.0745   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.7236   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.0184   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.7002   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -2.7826   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.0410   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -2.1125   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312   -0.8080   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.1769   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    0.6756    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    1.3142    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.0519   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.1835   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0082   -1.3245    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.2642    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8763   -2.5487   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2970   -2.2019   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -1.0057   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.7332   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.1864    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.7353    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    0.5847    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.0719    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.2168   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.8619    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    1.3513   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -0.3521    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.0909   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2876   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.7534   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.0838    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.1800    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.7972    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.5084   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.5849    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.7968    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.6760   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.5678   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -3.4384    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440   -2.6920   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    0.0617    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    1.4378    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.8008    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453    1.4543   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    2.3493    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END


  Mrv0541 05061306412D          

 27 27  0  0  0  0            999 V2000
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032784

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6+,10-9+

> <INCHI_KEY>
TZHMUUDTNYTFMW-AVQMFFATSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.4978

> <EXACT_MASS>
372.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.277435664441136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
6.048114292333334

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.267475737578964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1120661124564295

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
115.51179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032784
     RDKit          3D
5-Ethoxysorgoleone 358
 59 59  0  0  0  0  0  0  0  0999 V2000
  -10.0000   -1.0814    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766   -1.7311   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085   -1.3512   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625   -0.2054   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.2684    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.8786    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.2492    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.6001    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.9855   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.1537    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.1935   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.3326    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    1.9175    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    1.0874    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.0745   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.7236   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.0184   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.7002   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -2.7826   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.0410   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -2.1125   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312   -0.8080   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.1769   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    0.6756    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    1.3142    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.0519   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.1835   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0082   -1.3245    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.2642    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8763   -2.5487   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2970   -2.2019   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -1.0057   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.7332   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.1864    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.7353    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    0.5847    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.0719    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.2168   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.8619    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    1.3513   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -0.3521    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.0909   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2876   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.7534   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.0838    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.1800    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.7972    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.5084   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.5849    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.7968    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.6760   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.5678   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -3.4384    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440   -2.6920   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    0.0617    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    1.4378    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.8008    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453    1.4543   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    2.3493    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   27                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   20   21                                                       
CONECT   19   17   22   23                                                  
CONECT   20   18   22   24                                                  
CONECT   21   18   23   27                                                  
CONECT   22   19   20   25                                                  
CONECT   23   19   21   26                                                  
CONECT   24   20                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0032784
HETATM    1  C1  UNL     1     -10.000  -1.081   0.531  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.377  -1.731  -0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.008  -1.351  -0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.562  -0.205  -0.004  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.493  -0.268   0.788  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.040   0.879   1.613  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.645   1.249   1.203  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.999   0.600   0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.596   0.986  -0.153  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.674  -0.154   0.054  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.244   0.194  -0.390  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.266   1.333   0.404  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.586   1.917   0.124  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.803   1.087   0.167  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.917   0.074  -0.910  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.180  -0.724  -0.772  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.079  -2.018  -0.587  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.865  -2.700  -0.510  1.00  0.00           O  
HETATM   19  C18 UNL     1       5.316  -2.783  -0.455  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.251  -4.041  -0.274  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.613  -2.112  -0.529  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.731  -0.808  -0.716  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.965  -0.177  -0.786  1.00  0.00           O  
HETATM   24  C21 UNL     1       8.302   0.676   0.305  1.00  0.00           C  
HETATM   25  C22 UNL     1       9.644   1.314   0.152  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.466  -0.052  -0.847  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.607   1.184  -1.024  1.00  0.00           O  
HETATM   28  H1  UNL     1     -11.008  -1.325   0.857  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.505  -0.264   1.035  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.876  -2.549  -0.928  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.297  -2.202  -0.787  1.00  0.00           H  
HETATM   32  H5  UNL     1      -8.076  -1.006  -1.896  1.00  0.00           H  
HETATM   33  H6  UNL     1      -8.101   0.733  -0.029  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.931  -1.186   0.836  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.696   1.735   1.383  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.073   0.585   2.679  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.116   2.072   1.685  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.501  -0.217  -0.244  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.319   1.862   0.507  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.646   1.351  -1.194  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.579  -0.352   1.150  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.987  -1.091  -0.407  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.165   0.288  -1.484  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.300  -0.753  -0.054  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.125   1.084   1.495  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.476   2.180   0.237  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.792   2.797   0.843  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.558   2.508  -0.874  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.828   0.585   1.182  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.680   1.797   0.104  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.070   0.676  -1.874  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.091  -0.568  -1.091  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.700  -3.438   0.181  1.00  0.00           H  
HETATM   54  H27 UNL     1       7.544  -2.692  -0.429  1.00  0.00           H  
HETATM   55  H28 UNL     1       8.285   0.062   1.222  1.00  0.00           H  
HETATM   56  H29 UNL     1       7.496   1.438   0.358  1.00  0.00           H  
HETATM   57  H30 UNL     1      10.415   0.801   0.763  1.00  0.00           H  
HETATM   58  H31 UNL     1       9.945   1.454  -0.889  1.00  0.00           H  
HETATM   59  H32 UNL     1       9.569   2.349   0.596  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   30
CONECT    3    4   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7   35   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   26
CONECT   17   18   19
CONECT   18   53
CONECT   19   20   20   21
CONECT   21   22   22   54
CONECT   22   23   26
CONECT   23   24
CONECT   24   25   55   56
CONECT   25   57   58   59
CONECT   26   27   27
END

HMDB0032784
     RDKit          3D
5-Ethoxysorgoleone 358
 59 59  0  0  0  0  0  0  0  0999 V2000
  -10.0000   -1.0814    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766   -1.7311   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085   -1.3512   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625   -0.2054   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.2684    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.8786    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    1.2492    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.6001    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    0.9855   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.1537    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.1935   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.3326    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    1.9175    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    1.0874    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.0745   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.7236   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.0184   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.7002   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -2.7826   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.0410   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -2.1125   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312   -0.8080   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.1769   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    0.6756    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    1.3142    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.0519   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.1835   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0082   -1.3245    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.2642    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8763   -2.5487   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2970   -2.2019   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -1.0057   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.7332   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.1864    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.7353    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    0.5847    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.0719    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.2168   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.8619    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    1.3513   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -0.3521    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.0909   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2876   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.7534   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.0838    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.1800    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.7972    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.5084   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.5849    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.7968    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.6760   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.5678   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -3.4384    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440   -2.6920   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    0.0617    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    1.4378    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.8008    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453    1.4543   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    2.3493    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Weight

372.4978

Monoisotopic Molecular Weight

372.230059512

IUPAC Name

5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

210708-13-7

SMILES

CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O

InChI Identifier

InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6+,10-9+

InChI Key

TZHMUUDTNYTFMW-AVQMFFATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Vinylogous ester
Vinylogous acid
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032784)

Cellular substructure

Membrane (HMDB: HMDB0032784)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032784)

Source

Exogenous

Food

Food (HMDB: HMDB0032784)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0032784)

Not Available

Nutrient (HMDB: HMDB0032784)

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	0.00022 g/L	ALOGPS
logP	5.53	ALOGPS
logP	6.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	115.51 m³·mol⁻¹	ChemAxon
Polarizability	43.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.752	30932474
DeepCCS	[M-H]-	194.394	30932474
DeepCCS	[M-2H]-	228.439	30932474
DeepCCS	[M+Na]+	203.79	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Ethoxysorgoleone 358	CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	3969.1	Standard polar	33892256
5-Ethoxysorgoleone 358	CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	2534.4	Standard non polar	33892256
5-Ethoxysorgoleone 358	CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	2779.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Ethoxysorgoleone 358,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=C(O[Si](C)(C)C)C(=O)C=C(OCC)C1=O	2991.7	Semi standard non polar	33892256
5-Ethoxysorgoleone 358,1TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(OCC)C1=O	3233.1	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 - 5-Ethoxysorgoleone 358 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fs-4594000000-3781c9d562d100305f3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethoxysorgoleone 358 GC-MS (1 TMS) - 70eV, Positive	splash10-00tb-4974300000-56d4e08caa7661791736	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethoxysorgoleone 358 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethoxysorgoleone 358 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 - 5-Ethoxysorgoleone 358 10V, Positive-QTOF	splash10-00di-0019000000-d547a7deed4c3050c1b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 20V, Positive-QTOF	splash10-0a4i-3579000000-6c1b023e27a6a9141d00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 40V, Positive-QTOF	splash10-03xr-2290000000-f08083ab6fac9ecc2024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 10V, Negative-QTOF	splash10-00di-1009000000-5e7352bdea0f6770b360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 20V, Negative-QTOF	splash10-00dl-1029000000-bc0986456f5e3ccdc27e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 40V, Negative-QTOF	splash10-0002-9054000000-0b18742007689017a2e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 10V, Positive-QTOF	splash10-11bi-1095000000-1b6e34b08b44dc9fc448	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 20V, Positive-QTOF	splash10-05ox-9263000000-5f5879764be2f7bd55ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 40V, Positive-QTOF	splash10-014l-9310000000-0a10626049e3fbde8ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 10V, Negative-QTOF	splash10-00di-0009000000-9686f05632c2a20f0891	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 20V, Negative-QTOF	splash10-007c-0809000000-ae0cef35029197b5e2ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethoxysorgoleone 358 40V, Negative-QTOF	splash10-000l-2953000000-c597da99296a580c6cc6	2021-09-23	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

FDB010755

KNApSAcK ID

Not Available

Chemspider ID

30776951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101949527

PDB ID

Not Available

ChEBI ID

174958

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 5-Ethoxysorgoleone 358 (HMDB0032784)

MOL for HMDB0032784 (5-Ethoxysorgoleone 358)

3D MOL for HMDB0032784 (5-Ethoxysorgoleone 358)

3D SDF for HMDB0032784 (5-Ethoxysorgoleone 358)

3D-SDF for HMDB0032784 (5-Ethoxysorgoleone 358)

PDB for HMDB0032784 (5-Ethoxysorgoleone 358)

3D PDB for HMDB0032784 (5-Ethoxysorgoleone 358)

SMILES for HMDB0032784 (5-Ethoxysorgoleone 358)

INCHI for HMDB0032784 (5-Ethoxysorgoleone 358)

Structure for HMDB0032784 (5-Ethoxysorgoleone 358)

3D Structure for HMDB0032784 (5-Ethoxysorgoleone 358)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra