Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:14 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039137

Secondary Accession Numbers

HMDB39137

Metabolite Identification

Common Name

2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate

Description

2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate has been detected, but not quantified in, fruits and herbs and spices. This could make 2-(3,4-dihydroxyphenylethyl)-6-epi-elenaiate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate.

Structure

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


  Mrv0541 02241209052D          

 27 28  0  0  0  0            999 V2000
   -0.0003   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0039137
     RDKit          3D
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.4990   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    2.5639   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.2324   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.9618   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2795    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.6782    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.3042    1.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -1.5324    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.3531    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -2.0102    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -3.4291    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -4.2874   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.1247    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.6423   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.9505   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.1161    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.1911   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.5195   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.7463    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0394    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -0.5477   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    0.1625    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.4560    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    2.1800    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.0757    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    3.3898    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    1.3357    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    2.9959   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    4.2661   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    3.9898   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.6958    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.2612    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -0.3641    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.3780   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -2.1800    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -1.9743   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -3.6942    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.2020    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.7171   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.6757   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.8500   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5983   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.8088    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.4102    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.5470   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -0.3133   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    3.1185    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    3.8064    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.8056    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 13  5  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv0541 02241209052D          

 27 28  0  0  0  0            999 V2000
   -0.0003   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039137

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3

> <INCHI_KEY>
DEBZOPZQKONWTK-UHFFFAOYSA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.3732

> <EXACT_MASS>
378.13146768

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55341250586472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.401030348666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.47155981270805

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28204634695363

> <JCHEM_PKA_STRONGEST_BASIC>
-4.789569356293937

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
94.50869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-formyl-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039137
     RDKit          3D
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.4990   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    2.5639   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.2324   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.9618   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2795    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.6782    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.3042    1.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -1.5324    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.3531    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -2.0102    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -3.4291    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -4.2874   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.1247    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.6423   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.9505   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.1161    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.1911   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.5195   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.7463    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0394    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -0.5477   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    0.1625    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.4560    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    2.1800    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.0757    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    3.3898    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    1.3357    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    2.9959   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    4.2661   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    3.9898   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.6958    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.2612    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -0.3641    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.3780   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -2.1800    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -1.9743   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -3.6942    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.2020    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.7171   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.6757   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.8500   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5983   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.8088    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.4102    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.5470   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -0.3133   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    3.1185    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    3.8064    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.8056    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 13  5  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.001  -1.975   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.185  -3.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370  -2.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.214  -3.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.400  -2.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.585  -3.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.639  -2.502   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.424  -3.292   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.873  -2.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.873  -0.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.190  -0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.639  -0.791   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.658   0.526   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.526  -0.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.975  -0.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.424  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.424   1.580   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.873   2.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.322   1.580   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.790   2.239   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.370   2.765   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.370   4.346   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.556   5.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.214  -4.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.400  -5.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.585  -4.478   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.639  -5.136   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   11   18                                                       
CONECT   20   21                                                            
CONECT   21   17   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26    6   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039137
HETATM    1  C1  UNL     1      -2.375   3.499  -1.836  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.800   2.564  -0.855  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.342   1.232  -0.885  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.557   0.962  -1.820  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.778   0.280   0.116  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.645   0.678   1.080  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.003  -0.304   1.988  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.527  -1.532   1.451  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.927  -1.353   0.973  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.636  -2.010   0.308  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.294  -3.429   0.578  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.237  -4.287  -0.269  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.391  -1.125   0.238  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.341  -1.642  -0.646  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.046  -0.951  -0.441  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.048  -0.116   0.492  1.00  0.00           O  
HETATM   17  O6  UNL     1       1.045  -1.191  -1.231  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.251  -0.520  -1.005  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.869  -0.746   0.337  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.130   0.039   0.392  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.312  -0.548  -0.027  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.504   0.162   0.014  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.513   1.456   0.472  1.00  0.00           C  
HETATM   24  O7  UNL     1       7.704   2.180   0.517  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.355   2.076   0.898  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.368   3.390   1.362  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.194   1.336   0.841  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.320   2.996  -2.838  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.174   4.266  -1.933  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.421   3.990  -1.576  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.005   1.696   1.104  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.436  -2.261   2.280  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.316  -0.364   1.277  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.982  -1.378  -0.145  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.567  -2.180   1.334  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.214  -1.974  -0.626  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.084  -3.694   1.609  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.970  -1.202   1.307  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.152  -2.717  -0.364  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.597  -1.676  -1.722  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.988  -0.850  -1.770  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.135   0.598  -1.121  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.137  -1.809   0.489  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.241  -0.410   1.184  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.344  -1.547  -0.387  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.428  -0.313  -0.319  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.767   3.118   0.839  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.511   3.806   1.662  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.291   1.806   1.168  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   13
CONECT    6    7   31
CONECT    7    8
CONECT    8    9   10   32
CONECT    9   33   34   35
CONECT   10   11   13   36
CONECT   11   12   12   37
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   21   27
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   27   27
CONECT   26   48
CONECT   27   49
END

HMDB0039137
     RDKit          3D
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.4990   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    2.5639   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.2324   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.9618   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2795    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.6782    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.3042    1.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -1.5324    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.3531    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -2.0102    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -3.4291    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -4.2874   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -1.1247    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -1.6423   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.9505   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.1161    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.1911   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.5195   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.7463    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0394    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -0.5477   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    0.1625    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.4560    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036    2.1800    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.0757    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    3.3898    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    1.3357    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    2.9959   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    4.2661   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    3.9898   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.6958    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.2612    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -0.3641    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -1.3780   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -2.1800    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -1.9743   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -3.6942    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.2020    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.7171   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.6757   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.8500   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5983   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.8088    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.4102    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.5470   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -0.3133   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    3.1185    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    3.8064    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.8056    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 13  5  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiic acid	Generator
Methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid	HMDB
(3,4-Dihydroxyphenylethyl)-elenaiic acid	Generator

Chemical Formula

C₁₉H₂₂O₈

Average Molecular Weight

378.3732

Monoisotopic Molecular Weight

378.13146768

IUPAC Name

methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-formyl-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

50915-70-3

SMILES

COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3

InChI Key

DEBZOPZQKONWTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Methyl ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039137)
Cytoplasm (HMDB: HMDB0039137)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

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
Water Solubility	0.053 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.51 m³·mol⁻¹	ChemAxon
Polarizability	37.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.144	31661259
DarkChem	[M-H]-	182.494	31661259
DeepCCS	[M+H]+	189.846	30932474
DeepCCS	[M-H]-	187.488	30932474
DeepCCS	[M-2H]-	221.547	30932474
DeepCCS	[M+Na]+	196.836	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	4050.7	Standard polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	2855.1	Standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	3002.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TMS,isomer #1	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	2977.2	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TMS,isomer #2	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	2970.1	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TMS,isomer #3	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	3023.3	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TMS,isomer #1	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3008.4	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TMS,isomer #2	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3045.5	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TMS,isomer #3	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3028.3	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,3TMS,isomer #1	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3066.7	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,3TMS,isomer #1	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2905.3	Standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TBDMS,isomer #1	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3209.0	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TBDMS,isomer #2	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3206.7	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,1TBDMS,isomer #3	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)OCCC1=CC=C(O)C(O)=C1	3253.0	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TBDMS,isomer #1	COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3444.7	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TBDMS,isomer #2	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3483.8	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,2TBDMS,isomer #3	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3472.7	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,3TBDMS,isomer #1	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3686.0	Semi standard non polar	33892256
2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate,3TBDMS,isomer #1	COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3443.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1923000000-b162c57c609ff6129db1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2590470000-d0dba7e92650fd226735	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 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 - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 10V, Positive-QTOF	splash10-004i-0659000000-e34b5c78f5ccd131d534	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 20V, Positive-QTOF	splash10-000i-0941000000-d5557b527cccab58ba73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 40V, Positive-QTOF	splash10-000i-6911000000-ffa78208e9a185cabf67	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 10V, Negative-QTOF	splash10-00b9-1569000000-def5f49d19cc02c55a86	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 20V, Negative-QTOF	splash10-006x-0894000000-048dc0e2c9ec4e183dfd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 40V, Negative-QTOF	splash10-0abi-0900000000-88157ae69691f260fc86	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 10V, Positive-QTOF	splash10-03fr-0019000000-e2ee6ddebacb70bf7440	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 20V, Positive-QTOF	splash10-014r-0719000000-10781e8bb459a83c96b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 40V, Positive-QTOF	splash10-016r-5902000000-ae2d749ce9574e28101e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 10V, Negative-QTOF	splash10-004i-0029000000-e0a6b501d09d6d906740	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 20V, Negative-QTOF	splash10-00rl-0953000000-c58e426532e20f76e919	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate 40V, Negative-QTOF	splash10-00dr-1910000000-d1d649fa68cf1b022dbb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018656

KNApSAcK ID

Not Available

Chemspider ID

18953410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18684079

PDB ID

Not Available

ChEBI ID

175849

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 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate (HMDB0039137)

MOL for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

3D MOL for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

3D SDF for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

3D-SDF for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

PDB for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

3D PDB for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

SMILES for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

INCHI for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

Structure for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

3D Structure for HMDB0039137 (2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra