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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:28:19 UTC

Update Date

2021-09-26 23:04:06 UTC

HMDB ID

HMDB0251844

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epicocconone

Description

Epicocconone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review a significant number of articles have been published on Epicocconone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epicocconone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epicocconone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004261501392D          

 30 32  0  0  0  0            999 V2000
    6.5244    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

HMDB0251844
     RDKit          3D
Epicocconone
 52 54  0  0  0  0  0  0  0  0999 V2000
    8.8237    3.1121   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567    1.7241   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    1.3817   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.0122    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.3012    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -1.6804    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -2.1437    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.4236    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.1986    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.0998    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.4439    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -0.0561    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.9883    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.3363    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.0602    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.4084   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.8591   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.8840   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    3.2955   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    3.9350   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    1.0656   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -0.2789   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.6161   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -2.0240   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -2.9235   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -2.2954    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.0652    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -3.5488    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.4056    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -4.3255    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    3.2679   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    3.7883    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    3.3381    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    0.9635    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308    2.1282   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -0.7688    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.4632    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.4125    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.2393    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -3.1513    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.2663   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.7962    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    2.2669    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.3243   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.4512   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    3.8966   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    3.1999   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    4.0245   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -1.0627   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.4054    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -3.0697    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.6485    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 13  1  0
 26 14  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

  Mrv1533004261501392D          

 30 32  0  0  0  0            999 V2000
    6.5244    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251844

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=CC=CC=CC(=O)C=C(O)C1=C2C=C3CC(CO)OC=C3C(=O)C2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3

> <INCHI_KEY>
JKMBMIMLVFMXRW-UHFFFAOYSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.527500560253294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl)-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),6,8-triene-2,5-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.038819682999999

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.648921179064349

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.360600368836499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952361975207687

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
115.90429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl)-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),6,8-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251844
     RDKit          3D
Epicocconone
 52 54  0  0  0  0  0  0  0  0999 V2000
    8.8237    3.1121   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567    1.7241   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    1.3817   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.0122    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.3012    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -1.6804    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -2.1437    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.4236    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.1986    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.0998    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.4439    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -0.0561    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.9883    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.3363    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.0602    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.4084   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.8591   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.8840   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    3.2955   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    3.9350   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    1.0656   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -0.2789   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.6161   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -2.0240   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -2.9235   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -2.2954    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.0652    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -3.5488    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.4056    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -4.3255    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    3.2679   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    3.7883    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    3.3381    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    0.9635    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308    2.1282   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -0.7688    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.4632    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.4125    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.2393    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -3.1513    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.2663   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.7962    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    2.2669    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.3243   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.4512   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    3.8966   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    3.1999   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    4.0245   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -1.0627   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.4054    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -3.0697    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.6485    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 13  1  0
 26 14  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      12.179   5.324   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.148   4.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.642   4.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.612   3.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.105   3.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.075   2.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.568   2.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.538   1.707   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.032   2.027   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.014   0.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.983  -0.902   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.477  -0.582   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.592  -0.533   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.259  -4.383   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.258  -6.693   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.763  -5.914   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.459  -4.859   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.014  -3.613   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   29                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   13   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0251844
HETATM    1  C1  UNL     1       8.824   3.112  -0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.357   1.724  -0.059  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.090   1.382  -0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.708   0.012   0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.408  -0.301   0.276  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.047  -1.680   0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.846  -2.144   0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.624  -1.424   0.449  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.596  -0.199   0.227  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.344  -2.100   0.558  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.233  -1.444   0.427  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.325  -0.056   0.177  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.119  -1.988   0.511  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.260  -1.336   0.382  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.585   0.060   0.118  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.755   0.408  -0.429  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.046   1.859  -0.687  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.025   1.884  -1.842  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.443   3.296  -2.188  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.116   3.935  -1.176  1.00  0.00           O  
HETATM   21  O4  UNL     1      -6.130   1.066  -1.537  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.908  -0.279  -1.288  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.753  -0.616  -0.747  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.413  -2.024  -0.436  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.980  -2.923  -1.063  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.404  -2.295   0.617  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.999  -2.065   1.993  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.823  -3.549   0.605  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.420  -3.406   0.661  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.586  -4.326   0.812  1.00  0.00           O  
HETATM   31  H1  UNL     1       9.024   3.268  -1.382  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.994   3.788   0.009  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.688   3.338   0.338  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.105   0.963   0.087  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.331   2.128  -0.154  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.416  -0.769   0.382  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.666   0.463   0.129  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.879  -2.412   0.663  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.751  -3.239   0.790  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.339  -3.151   0.749  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.469   0.266  -0.778  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.849   0.796   0.380  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.449   2.267   0.241  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.083   2.324  -0.994  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.515   1.451  -2.712  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.597   3.897  -2.557  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.146   3.200  -3.058  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.559   4.024  -0.360  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.635  -1.063  -1.516  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.891  -1.405   1.920  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.356  -3.070   2.354  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.220  -1.648   2.673  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   34
CONECT    3    4   35
CONECT    4    5    5   36
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   14   29
CONECT   14   15   26
CONECT   15   16   16   42
CONECT   16   17   23
CONECT   17   18   43   44
CONECT   18   19   21   45
CONECT   19   20   46   47
CONECT   20   48
CONECT   21   22
CONECT   22   23   23   49
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28
CONECT   27   50   51   52
CONECT   28   29
CONECT   29   30   30
END

HMDB0251844
     RDKit          3D
Epicocconone
 52 54  0  0  0  0  0  0  0  0999 V2000
    8.8237    3.1121   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3567    1.7241   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    1.3817   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.0122    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.3012    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -1.6804    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -2.1437    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.4236    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.1986    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.0998    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.4439    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -0.0561    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.9883    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.3363    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.0602    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.4084   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.8591   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.8840   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    3.2955   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    3.9350   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    1.0656   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -0.2789   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.6161   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -2.0240   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -2.9235   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -2.2954    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.0652    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -3.5488    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.4056    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -4.3255    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    3.2679   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    3.7883    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    3.3381    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    0.9635    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308    2.1282   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -0.7688    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.4632    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -2.4125    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -3.2393    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -3.1513    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.2663   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.7962    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    2.2669    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.3243   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.4512   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    3.8966   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    3.1999   -3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    4.0245   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -1.0627   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.4054    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -3.0697    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.6485    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 13  1  0
 26 14  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₇

Average Molecular Weight

410.422

Monoisotopic Molecular Weight

410.136553048

IUPAC Name

6-(1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl)-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),6,8-triene-2,5-dione

Traditional Name

6-(1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl)-11-(hydroxymethyl)-3-methyl-4,12-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),6,8-triene-2,5-dione

CAS Registry Number

Not Available

SMILES

CC=CC=CC=CC(=O)C=C(O)C1=C2C=C3CC(CO)OC=C3C(=O)C2(C)OC1=O

InChI Identifier

InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3

InChI Key

JKMBMIMLVFMXRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Alpha-acyloxy ketone
2-furanone
Acryloyl-group
Dihydrofuran
Enone
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Enol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	2.87	ALOGPS
logP	2.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.9 m³·mol⁻¹	ChemAxon
Polarizability	42.53 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.839	30932474
DeepCCS	[M-H]-	204.394	30932474
DeepCCS	[M-2H]-	238.773	30932474
DeepCCS	[M+Na]+	214.001	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epicocconone	CC=CC=CC=CC(=O)C=C(O)C1=C2C=C3CC(CO)OC=C3C(=O)C2(C)OC1=O	5377.9	Standard polar	33892256
Epicocconone	CC=CC=CC=CC(=O)C=C(O)C1=C2C=C3CC(CO)OC=C3C(=O)C2(C)OC1=O	3548.7	Standard non polar	33892256
Epicocconone	CC=CC=CC=CC(=O)C=C(O)C1=C2C=C3CC(CO)OC=C3C(=O)C2(C)OC1=O	3747.7	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 - Epicocconone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-1519000000-0a3c7fa25239e3460ee1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicocconone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Epicocconone 10V, Positive-QTOF	splash10-03di-1006900000-8716136392fe1f1c4496	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicocconone 20V, Positive-QTOF	splash10-066r-4119200000-31fbf296827f0fb1c2a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicocconone 40V, Positive-QTOF	splash10-00or-9421200000-8598879623008abe3470	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicocconone 10V, Negative-QTOF	splash10-0abi-0092600000-df26338a5a8c91cff166	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicocconone 20V, Negative-QTOF	splash10-0apl-1249300000-e183820046c9cd476fe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicocconone 40V, Negative-QTOF	splash10-000l-9161000000-8f097a1afe27a07058b3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epicocconone

METLIN ID

Not Available

PubChem Compound

72376744

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Epicocconone (HMDB0251844)

MOL for HMDB0251844 (Epicocconone)

3D MOL for HMDB0251844 (Epicocconone)

3D SDF for HMDB0251844 (Epicocconone)

3D-SDF for HMDB0251844 (Epicocconone)

PDB for HMDB0251844 (Epicocconone)

3D PDB for HMDB0251844 (Epicocconone)

SMILES for HMDB0251844 (Epicocconone)

INCHI for HMDB0251844 (Epicocconone)

Structure for HMDB0251844 (Epicocconone)

3D Structure for HMDB0251844 (Epicocconone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra