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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:41 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033443

Secondary Accession Numbers

HMDB33443

Metabolite Identification

Common Name

Sorgoleone 358

Description

Sorgoleone 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. Sorgoleone 358 has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and sorghums (Sorghum bicolor). This could make sorgoleone 358 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sorgoleone 358.

Structure

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

  Mrv0541 05061307072D          

 26 26  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    1.6500    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
    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0033443
     RDKit          3D
Sorgoleone 358
 56 56  0  0  0  0  0  0  0  0999 V2000
   -8.0948   -0.9883   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -0.1276   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    0.1921    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341   -0.1588    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.6749    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.0298    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.2702    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.5868    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.3862    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0490   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.4150   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.8556   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.1007   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.4941   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.3241   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.0510   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.3924   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -0.5846   -2.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -0.6965   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741   -1.1194   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.4915    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.0548    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    0.1343    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    1.4412    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    0.2373    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.6538    1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -1.2659   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221   -1.4768   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    0.3366   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719    1.2714    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3755   -0.3876    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.0205    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -0.8425    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -2.1030    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.7565    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.4117    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    0.7091    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.2264    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    2.4538    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.7123   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    1.2696   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.6052   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.9993   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.6753    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.9580   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.9820   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.2662   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.3067    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -1.5595   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.4016   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.2608   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.3107   -3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -0.7030    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    1.4955    3.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913    1.7273    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    2.1598    2.6775 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
 22 25  1  0
 25 26  2  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

  Mrv0541 05061307072D          

 26 26  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    1.6500    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
    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033443

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+

> <INCHI_KEY>
FGWRUVXUQWGLOX-HHWLVVFRSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.4712

> <EXACT_MASS>
358.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28803502429958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.691306337666667

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.224561993209287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130836584254163

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
110.76319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033443
     RDKit          3D
Sorgoleone 358
 56 56  0  0  0  0  0  0  0  0999 V2000
   -8.0948   -0.9883   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -0.1276   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    0.1921    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341   -0.1588    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.6749    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.0298    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.2702    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.5868    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.3862    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0490   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.4150   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.8556   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.1007   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.4941   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.3241   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.0510   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.3924   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -0.5846   -2.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -0.6965   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741   -1.1194   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.4915    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.0548    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    0.1343    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    1.4412    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    0.2373    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.6538    1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -1.2659   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221   -1.4768   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    0.3366   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719    1.2714    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3755   -0.3876    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.0205    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -0.8425    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -2.1030    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.7565    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.4117    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    0.7091    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.2264    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    2.4538    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.7123   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    1.2696   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.6052   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.9993   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.6753    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.9580   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.9820   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.2662   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.3067    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -1.5595   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.4016   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.2608   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.3107   -3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -0.7030    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    1.4955    3.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913    1.7273    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    2.1598    2.6775 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
 22 25  1  0
 25 26  2  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  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   3.080   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      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   26                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   18                                                       
CONECT   17   19   20                                                       
CONECT   18   16   21   22                                                  
CONECT   19   17   21   23                                                  
CONECT   20   17   22   26                                                  
CONECT   21   18   19   24                                                  
CONECT   22   18   20   25                                                  
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26    2   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0033443
HETATM    1  C1  UNL     1      -8.095  -0.988  -1.064  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.304  -0.128  -0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.534   0.192   0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.334  -0.159   1.806  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.280  -0.675   1.218  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.082  -1.030   2.009  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.875  -0.270   1.545  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.996   0.587   0.539  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.856   1.386   0.009  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.647   1.049  -1.455  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.342  -0.415  -1.595  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.107  -0.856  -0.850  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.067  -0.101  -1.378  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.365  -0.494  -0.678  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.459   0.324  -1.290  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.791   0.051  -0.708  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.728  -0.392  -1.531  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.451  -0.585  -2.873  1.00  0.00           O  
HETATM   19  C18 UNL     1       7.088  -0.696  -1.061  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.974  -1.119  -1.858  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.367  -0.492   0.346  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.474  -0.055   1.200  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.766   0.134   2.548  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.238   1.441   2.897  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.121   0.237   0.682  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.251   0.654   1.469  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.985  -1.266  -2.103  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.922  -1.477  -0.536  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.502   0.337  -0.992  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.772   1.271   1.121  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.376  -0.388   1.400  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.360   0.021   2.871  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.282  -0.842   0.156  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.873  -2.103   1.929  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.233  -0.757   3.077  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.913  -0.412   2.018  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.963   0.709   0.087  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.938   1.226   0.613  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.169   2.454   0.038  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.887   1.712  -1.875  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.613   1.270  -1.960  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.233  -0.605  -2.703  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.239  -0.999  -1.300  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.293  -0.675   0.229  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.026  -1.958  -1.016  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.878   0.982  -1.228  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.121  -0.266  -2.473  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.213  -0.307   0.388  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.543  -1.560  -0.926  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.230   1.402  -1.037  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.441   0.261  -2.376  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.166  -0.311  -3.532  1.00  0.00           H  
HETATM   53  H27 UNL     1       8.361  -0.703   0.742  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.443   1.495   3.985  1.00  0.00           H  
HETATM   55  H29 UNL     1       8.091   1.727   2.272  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.401   2.160   2.678  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   30   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   25
CONECT   17   18   19
CONECT   18   52
CONECT   19   20   20   21
CONECT   21   22   22   53
CONECT   22   23   25
CONECT   23   24
CONECT   24   54   55   56
CONECT   25   26   26
END

HMDB0033443
     RDKit          3D
Sorgoleone 358
 56 56  0  0  0  0  0  0  0  0999 V2000
   -8.0948   -0.9883   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -0.1276   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    0.1921    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341   -0.1588    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.6749    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.0298    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.2702    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.5868    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.3862    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0490   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.4150   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.8556   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.1007   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.4941   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.3241   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.0510   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.3924   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -0.5846   -2.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -0.6965   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741   -1.1194   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.4915    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.0548    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    0.1343    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    1.4412    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    0.2373    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.6538    1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -1.2659   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221   -1.4768   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    0.3366   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719    1.2714    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3755   -0.3876    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    0.0205    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -0.8425    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -2.1030    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.7565    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.4117    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    0.7091    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.2264    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    2.4538    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.7123   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    1.2696   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.6052   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.9993   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.6753    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.9580   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.9820   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.2662   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.3067    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -1.5595   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.4016   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.2608   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.3107   -3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -0.7030    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    1.4955    3.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913    1.7273    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    2.1598    2.6775 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
 22 25  1  0
 25 26  2  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-5-methoxy-3-(8,11,14-pentadecatrienyl)-1,4-benzoquinone	HMDB
Sorgoleone	HMDB

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.4712

Monoisotopic Molecular Weight

358.214409448

IUPAC Name

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

Traditional Name

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

CAS Registry Number

105018-76-6

SMILES

COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O

InChI Identifier

InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+

InChI Key

FGWRUVXUQWGLOX-HHWLVVFRSA-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

Cellular substructure

Membrane (HMDB: HMDB0033443)
Cell membrane (HMDB: HMDB0033443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033443)

Source

Exogenous

Exogenous (HMDB: HMDB0033443)

Food

Food (HMDB: HMDB0033443)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Sorghum (FooDB: FOOD00177)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0033443)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033443)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 51 °C	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	0.00028 g/L	ALOGPS
logP	5.23	ALOGPS
logP	5.69	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.22	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	13	ChemAxon
Refractivity	110.76 m³·mol⁻¹	ChemAxon
Polarizability	41.29 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]+	193.597	30932474
DeepCCS	[M-H]-	191.239	30932474
DeepCCS	[M-2H]-	224.544	30932474
DeepCCS	[M+Na]+	199.77	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorgoleone 358	COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	3915.1	Standard polar	33892256
Sorgoleone 358	COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	2469.2	Standard non polar	33892256
Sorgoleone 358	COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O	2716.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorgoleone 358,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=C(O[Si](C)(C)C)C(=O)C=C(OC)C1=O	2924.4	Semi standard non polar	33892256
Sorgoleone 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(OC)C1=O	3166.9	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 - Sorgoleone 358 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ej-3983000000-67e1459d4add48fcc62a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorgoleone 358 GC-MS (1 TMS) - 70eV, Positive	splash10-01ba-5963200000-3417f8f42d9782486fee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorgoleone 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 - Sorgoleone 358 10V, Positive-QTOF	splash10-0a4i-1019000000-adb5f934835d5fc1c4e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 20V, Positive-QTOF	splash10-052f-5798000000-44084a70c800f1d199a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 40V, Positive-QTOF	splash10-0ktf-8980000000-ed4d066f0b0475e40505	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 10V, Negative-QTOF	splash10-0a4i-0009000000-7f8273c59d66a4cf03eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 20V, Negative-QTOF	splash10-0a4i-2129000000-fdb2a2f15b175edfe862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 40V, Negative-QTOF	splash10-0ac3-9132000000-71057cd8c26a9a35c3ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 10V, Negative-QTOF	splash10-0a4i-0009000000-ae9bc7f859382786f97c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 20V, Negative-QTOF	splash10-0zfr-1918000000-75dae210cd4458209540	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 40V, Negative-QTOF	splash10-0l02-5592000000-0ef0e763b89eddaca110	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 10V, Positive-QTOF	splash10-05i9-1191000000-7e8dd59f615c156af11a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 20V, Positive-QTOF	splash10-014l-9750000000-431b0445a2de77310d4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorgoleone 358 40V, Positive-QTOF	splash10-016u-9800000000-0757f10829a01fd1ef33	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

FDB011481

KNApSAcK ID

C00000254

Chemspider ID

30776999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14427830

PDB ID

Not Available

ChEBI ID

172587

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 Sorgoleone 358 (HMDB0033443)

MOL for HMDB0033443 (Sorgoleone 358)

3D MOL for HMDB0033443 (Sorgoleone 358)

3D SDF for HMDB0033443 (Sorgoleone 358)

3D-SDF for HMDB0033443 (Sorgoleone 358)

PDB for HMDB0033443 (Sorgoleone 358)

3D PDB for HMDB0033443 (Sorgoleone 358)

SMILES for HMDB0033443 (Sorgoleone 358)

INCHI for HMDB0033443 (Sorgoleone 358)

Structure for HMDB0033443 (Sorgoleone 358)

3D Structure for HMDB0033443 (Sorgoleone 358)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra