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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:55 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

Description

(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-6-[(2s,4s,5r)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 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

  Mrv1652309112108562D          

 28 30  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0253355
     RDKit          3D
(E)-6-[(2R,4R,5S)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-...
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4191   -1.8246   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746   -0.7577   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -0.7555    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.4673   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.2776   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.6861   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.4689   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.7803   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.7093   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0281   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.8697   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8472   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.7192   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.4882   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -0.5994   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    0.5412   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.7828   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.8419   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    3.4044   -1.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.3258   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.4573   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.8285    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.0106    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.4209    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.7013    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -2.5348    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.1155    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.9978   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -0.0985    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    0.9791    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    1.1840   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2524   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.1678   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -1.7248   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3324    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5284   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2257    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.6233   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.6567    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    2.6630   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.2408   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.3834   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -1.5726   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    0.5084    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    2.6759   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.3439   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.9794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.2417    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.0347    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -3.5218    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -2.8752   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21  9  1  0
 27 22  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END

  Mrv1652309112108562D          

 28 30  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249966

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC=CCC1COC(OC1C1=CC=CC=C1O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)

> <INCHI_KEY>
WHUIENZXNGAHQI-UHFFFAOYSA-N

> <FORMULA>
C22H23ClO5

> <MOLECULAR_WEIGHT>
402.87

> <EXACT_MASS>
402.1234015

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33838281633269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.121082914666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.083086183226008

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.026480605735363

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0744899366273035

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
107.5745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253355
     RDKit          3D
(E)-6-[(2R,4R,5S)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-...
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4191   -1.8246   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746   -0.7577   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -0.7555    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.4673   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.2776   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.6861   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.4689   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.7803   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.7093   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0281   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.8697   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8472   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.7192   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.4882   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -0.5994   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    0.5412   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.7828   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.8419   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    3.4044   -1.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.3258   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.4573   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.8285    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.0106    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.4209    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.7013    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -2.5348    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.1155    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.9978   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -0.0985    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    0.9791    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    1.1840   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2524   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.1678   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -1.7248   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3324    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5284   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2257    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.6233   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.6567    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    2.6630   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.2408   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.3834   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -1.5726   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    0.5084    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    2.6759   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.3439   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.9794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.2417    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.0347    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -3.5218    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -2.8752   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21  9  1  0
 27 22  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0253356
HETATM    1  O1  UNL     1       6.726   1.924  -1.420  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.661   1.446  -0.889  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.408   1.833  -1.313  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.859   0.462   0.195  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.540  -0.074   0.763  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.730  -0.645  -0.339  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.488  -0.266  -0.646  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.749   0.756   0.057  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.443   0.190   0.698  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.174   1.355   1.386  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.534   1.285   1.327  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.847   1.186  -0.040  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.245   1.668  -0.132  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.637   2.390  -1.243  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.952   2.848  -1.417  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.854   2.546  -0.424  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.465   1.826   0.691  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.148   1.371   0.865  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -3.748   0.552   2.369  1.00  0.00          CL  
HETATM   20  O4  UNL     1      -1.470   0.127  -0.737  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.290  -0.571  -0.311  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.799  -1.925   0.114  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.097  -2.053   0.522  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.697  -3.277   0.782  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.979  -4.427   0.628  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.648  -4.337   0.207  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.072  -3.079  -0.045  1.00  0.00           C  
HETATM   28  O5  UNL     1       1.237  -3.074  -0.451  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.285   2.682  -1.803  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.509  -0.394  -0.077  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.384   1.037   1.027  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.054   0.729   1.318  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.799  -0.880   1.522  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.243  -1.437  -0.918  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.064  -0.773  -1.535  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.291   1.371   0.794  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.378   1.483  -0.749  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.827  -0.484   1.508  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.118   2.348   0.922  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.189   1.451   2.456  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.171   2.060  -0.459  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.955   2.653  -2.033  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.282   3.412  -2.267  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.883   2.893  -0.533  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.159   1.574   1.493  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.261  -0.710  -1.228  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.729  -1.177   0.614  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.723  -3.304   1.097  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.372  -5.418   0.806  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.068  -5.235   0.078  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.753  -3.920  -0.540  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   21   38
CONECT   10   11   39   40
CONECT   11   12
CONECT   12   13   20   41
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19
CONECT   20   21
CONECT   21   22   46
CONECT   22   23   23   27
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28
CONECT   28   51
END

HMDB0253355
     RDKit          3D
(E)-6-[(2R,4R,5S)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-...
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4191   -1.8246   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746   -0.7577   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -0.7555    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.4673   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.2776   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.6861   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.4689   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.7803   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.7093   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.0281   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.8697   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.8472   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.7192   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.4882   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -0.5994   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    0.5412   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.7828   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.8419   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    3.4044   -1.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.3258   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.4573   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.8285    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.0106    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.4209    2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.7013    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -2.5348    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.1155    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.9978   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -0.0985    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    0.9791    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    1.1840   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.2524   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.1678   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -1.7248   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3324    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    1.5284   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2257    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.6233   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    2.6567    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    2.6630   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.2408   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.3834   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -1.5726   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    0.5084    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    2.6759   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.3439   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.9794    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.2417    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.0347    4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -3.5218    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -2.8752   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21  9  1  0
 27 22  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate	Generator
6-[2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate	HMDB
6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid	HMDB

Chemical Formula

C₂₂H₂₃ClO₅

Average Molecular Weight

402.87

Monoisotopic Molecular Weight

402.1234015

IUPAC Name

6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

Traditional Name

6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC=CCC1COC(OC1C1=CC=CC=C1O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)

InChI Key

WHUIENZXNGAHQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Phenol
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Meta-dioxane
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Unsaturated fatty acid
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.69	ALOGPS
logP	5.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.57 m³·mol⁻¹	ChemAxon
Polarizability	42.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	182.912	30932474
DeepCCS	[M-H]-	180.439	30932474
DeepCCS	[M-2H]-	214.626	30932474
DeepCCS	[M+Na]+	190.189	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	3208.3	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	2990.7	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	4205.7	Standard polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	3271.4	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	2941.9	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	4144.4	Standard polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C	3161.5	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C	3000.8	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C	3771.0	Standard polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	3426.8	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	3180.3	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O	4212.5	Standard polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	3473.3	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	3132.8	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1OC(C2=CC=CC=C2Cl)OCC1CC=CCCC(=O)O	4188.3	Standard polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	3559.2	Semi standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	3323.6	Standard non polar	33892256
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC=CCC1COC(C2=CC=CC=C2Cl)OC1C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	3856.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bta-2983000000-a68fa745297f400ff292	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 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 - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 10V, Positive-QTOF	splash10-0udr-0019800000-56f7583f1de0236ceb1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 20V, Positive-QTOF	splash10-0a4l-0019000000-17133e4b31043c0fbc02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 40V, Positive-QTOF	splash10-004m-9775000000-25bc5de1d8ca41866f60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 10V, Negative-QTOF	splash10-0udi-0112900000-ec65f5dbaf53ffeaef22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 20V, Negative-QTOF	splash10-0a4i-4689100000-a32a5ad891d86bd4dc06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid 40V, Negative-QTOF	splash10-01q9-9554000000-68c56f5da6a6cda48814	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

3534928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4330476

PDB ID

Not Available

ChEBI ID

91944

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 (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (HMDB0249966)

MOL for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

3D MOL for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

3D SDF for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

3D-SDF for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

PDB for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

3D PDB for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

SMILES for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

INCHI for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

Structure for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

3D Structure for HMDB0249966 ((Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra