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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:31:19 UTC

Update Date

2021-09-26 23:13:56 UTC

HMDB ID

HMDB0257512

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid

Description

2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3s,5r)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic 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


  Mrv1652309112120312D          

 25 26  0  0  0  0            999 V2000
    0.6282   -2.8920    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
   -0.0392   -4.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.8992    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END

HMDB0257512
     RDKit          3D
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.5584   -0.6259    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -0.6199   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5240   -1.6297   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    0.4327   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    0.1143   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.0788   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    1.2252   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.0140    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.4321   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    0.1951    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.3787   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.6991    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.5472    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.4279    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.0326    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    0.9583    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6530   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.6624   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.0356   -1.9476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -1.6489   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.3245    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.6630    1.1824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.1592    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.0885    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.0217    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -1.7212   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    1.4147   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.5843   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -1.3284   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    1.0770   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    2.1962   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.9546    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.5026   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    1.1712   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.5454    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.1483    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.3806   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -1.3134   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.5058    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.0905   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.9276    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.3078   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.4527    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.2238    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.9995    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    1.4512   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -2.7046   -0.5368 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
  5  7  1  0
  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
M  END


  Mrv1652309112120312D          

 25 26  0  0  0  0            999 V2000
    0.6282   -2.8920    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
   -0.0392   -4.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.8992    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257512

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22Cl2O5/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14/h7-9,14,24H,1-6,10-11H2,(H,21,22)

> <INCHI_KEY>
YTRNLFYTHYWDAU-UHFFFAOYSA-N

> <FORMULA>
C18H22Cl2O5

> <MOLECULAR_WEIGHT>
389.27

> <EXACT_MASS>
388.0844292

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.598572820710956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.500479425

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.292608820749196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.09839782616096

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107912919806346

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
94.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257512
     RDKit          3D
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.5584   -0.6259    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -0.6199   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5240   -1.6297   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    0.4327   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    0.1143   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.0788   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    1.2252   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.0140    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.4321   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    0.1951    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.3787   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.6991    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.5472    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.4279    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.0326    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    0.9583    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6530   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.6624   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.0356   -1.9476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -1.6489   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.3245    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.6630    1.1824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.1592    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.0885    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.0217    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -1.7212   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    1.4147   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.5843   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -1.3284   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    1.0770   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    2.1962   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.9546    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.5026   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    1.1712   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.5454    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.1483    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.3806   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -1.3134   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.5058    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.0905   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.9276    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.3078   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.4527    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.2238    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.9995    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    1.4512   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -2.7046   -0.5368 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
  5  7  1  0
  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  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       1.173  -5.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.073  -7.556   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.104  -6.412   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.635  -6.573   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.334  -5.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.570  -4.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.393  -2.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.629  -1.712   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.020  -2.019   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.189  -3.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      14.670 -10.010   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7   11                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   19                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0257512
HETATM    1  O1  UNL     1      -7.558  -0.626   0.918  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.114  -0.620  -0.254  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.524  -1.630  -1.110  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.192   0.433  -0.679  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.789   0.114  -0.289  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.330  -1.079  -0.849  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.831   1.225  -0.727  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.670   1.014   0.213  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.526   0.432  -0.560  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.312   0.195   0.350  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.750  -0.379  -0.534  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.050  -0.699   0.191  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.596   0.547   0.782  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.890   0.428   1.500  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.041  -0.033   0.705  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.838   0.958   0.114  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.911   0.653  -0.687  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.225  -0.662  -0.926  1.00  0.00           C  
HETATM   19 CL1  UNL     1       8.592  -1.036  -1.948  1.00  0.00          CL  
HETATM   20  C16 UNL     1       6.460  -1.649  -0.358  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.368  -1.324   0.459  1.00  0.00           C  
HETATM   22 CL2  UNL     1       4.495  -2.663   1.182  1.00  0.00          CL  
HETATM   23  O4  UNL     1      -3.131   0.159   1.255  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.539   0.089   1.170  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.337   0.022   2.137  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.204  -1.721  -2.066  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.445   1.415  -0.219  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.232   0.584  -1.772  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.842  -1.328  -1.661  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.516   1.077  -1.787  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.324   2.196  -0.567  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.351   1.955   0.705  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.783  -0.503  -1.059  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.247   1.171  -1.337  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.570  -0.545   1.127  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.040   1.148   0.849  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.010   0.381  -1.300  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.361  -1.313  -0.962  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.869  -1.506   0.940  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.730  -1.091  -0.585  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.818   0.928   1.520  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.655   1.308  -0.057  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.148   1.453   1.896  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.771  -0.224   2.410  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.619   1.999   0.280  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.514   1.451  -1.133  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.694  -2.705  -0.537  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6    7   24
CONECT    6   29
CONECT    7    8   30   31
CONECT    8    9   23   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   20   21   21   47
CONECT   21   22
CONECT   23   24
CONECT   24   25   25
END

HMDB0257512
     RDKit          3D
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -7.5584   -0.6259    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -0.6199   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5240   -1.6297   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    0.4327   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    0.1143   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.0788   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    1.2252   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.0140    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.4321   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    0.1951    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.3787   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.6991    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.5472    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.4279    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.0326    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    0.9583    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6530   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.6624   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -1.0356   -1.9476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -1.6489   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.3245    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.6630    1.1824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.1592    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.0885    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    0.0217    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -1.7212   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    1.4147   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.5843   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -1.3284   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    1.0770   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    2.1962   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.9546    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.5026   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    1.1712   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.5454    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.1483    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.3806   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -1.3134   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.5058    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.0905   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.9276    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.3078   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.4527    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.2238    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.9995    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    1.4512   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -2.7046   -0.5368 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
  5  7  1  0
  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetate	Generator
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetate	Generator
+-(3R,5S)-3-carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid	MeSH

Chemical Formula

C₁₈H₂₂Cl₂O₅

Average Molecular Weight

389.27

Monoisotopic Molecular Weight

388.0844292

IUPAC Name

2-{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

Traditional Name

{5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O

InChI Identifier

InChI=1S/C18H22Cl2O5/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14/h7-9,14,24H,1-6,10-11H2,(H,21,22)

InChI Key

YTRNLFYTHYWDAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organochloride
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	4.33	ALOGPS
logP	4.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.16 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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
DeepCCS	[M+H]+	192.391	30932474
DeepCCS	[M-H]-	190.033	30932474
DeepCCS	[M-2H]-	222.92	30932474
DeepCCS	[M+Na]+	198.485	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid	OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O	4526.7	Standard polar	33892256
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid	OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O	2888.2	Standard non polar	33892256
2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid	OC(=O)CC1(O)CC(CCCCCCC2=C(Cl)C=C(Cl)C=C2)OC1=O	2993.3	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 - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-6953000000-b0f062b5e8172a788be9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

14219252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19387341

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 2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid (HMDB0257512)

MOL for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D MOL for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D SDF for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D-SDF for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

PDB for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D PDB for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

SMILES for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

INCHI for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

Structure for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

3D Structure for HMDB0257512 (2-[(3S,5R)-5-[6-(2,4-Dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra