Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 04:56:04 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid

Description

2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-((3,5-di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)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

HMDB0242455
     RDKit          3D
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.4764    1.9863   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    0.7402   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.7280    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3089    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.3365    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.2761    2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    0.6164    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.6840   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    0.5360   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.6042   -2.0670 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4979   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.3124   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.3829   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    1.2473   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.4889   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.3528   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.9398   -2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.3550    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.2307    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1521    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.9590    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.9784    3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.7340    2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -2.9239    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2153   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    2.5958    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    1.6806   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    2.6068   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.1714   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.3189    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -1.3013    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    1.0814    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.7170   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.5540   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8993   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.0540   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.8839   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.5432   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.4846   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.9771   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.8008   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    2.0316    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    3.1522   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.6651   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.5608   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.2139   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.6540    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.0676    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.2480    3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9629    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.3701    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.4350    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -1.9864    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.9440    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.7554    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -2.8080    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.8632    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv1652308312107062D          

 25 25  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000   -1.6500    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
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OCC(O)=O)C(C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)

> <INCHI_KEY>
ADVNUIUADIXWMI-UHFFFAOYSA-N

> <FORMULA>
C20H32O4S

> <MOLECULAR_WEIGHT>
368.53

> <EXACT_MASS>
368.202130684

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13479008058139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.366658364666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.640352259963604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594250143429433

> <JCHEM_PKA_STRONGEST_BASIC>
-4.220451795518947

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.27069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242455
     RDKit          3D
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.4764    1.9863   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    0.7402   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.7280    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3089    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.3365    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.2761    2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    0.6164    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.6840   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    0.5360   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.6042   -2.0670 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4979   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.3124   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.3829   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    1.2473   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.4889   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.3528   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.9398   -2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.3550    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.2307    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1521    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.9590    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.9784    3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.7340    2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -2.9239    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2153   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    2.5958    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    1.6806   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    2.6068   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.1714   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.3189    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -1.3013    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    1.0814    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.7170   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.5540   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8993   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.0540   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.8839   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.5432   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.4846   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.9771   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.8008   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    2.0316    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    3.1522   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.6651   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.5608   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.2139   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.6540    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.0676    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.2480    3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9629    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.3701    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.4350    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -1.9864    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.9440    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.7554    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -2.8080    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.8632    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438  -3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.898  -0.976   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+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  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9                                                            
CONECT   17    8   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0250061
HETATM    1  C1  UNL     1       4.919  -1.798  -0.945  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.215  -0.598  -0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.493  -0.279   0.882  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.015   0.975   1.066  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.288   1.209   0.361  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.860   2.309   0.452  1.00  0.00           O  
HETATM    7  O3  UNL     1       6.846   0.207  -0.399  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.702  -0.836  -0.504  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.305  -2.018   0.322  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.913   0.702   0.022  1.00  0.00           S  
HETATM   11  C7  UNL     1       0.134   0.569  -0.011  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.516   0.135   1.119  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.895   0.009   1.166  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.503  -0.461   2.412  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.467   0.514   3.024  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.458  -0.823   3.440  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.254  -1.751   2.090  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.611   0.335   0.033  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.985   0.193   0.127  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.000   0.776  -1.129  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.761   1.120  -2.349  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.549  -0.033  -2.890  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.773   1.567  -3.410  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.690   2.298  -2.089  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.627   0.884  -1.122  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.599  -2.229  -0.153  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.471  -1.646  -1.894  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.182  -2.602  -1.143  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.498   0.280  -1.047  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.276   1.791   0.890  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.253   1.055   2.168  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.339  -0.555   0.057  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.385  -1.021  -1.559  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.310  -2.978  -0.266  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.028  -2.206   1.165  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.314  -1.910   0.801  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.077  -0.111   1.988  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.486   0.336   2.639  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.123   1.556   2.916  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.497   0.302   4.116  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.927   0.105   3.746  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.951  -1.248   4.349  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.756  -1.602   3.095  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.836  -2.242   1.198  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.214  -2.421   2.970  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.312  -1.494   1.892  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.537   0.429  -0.683  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.604   0.279  -3.066  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.168  -0.304  -3.904  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.463  -0.966  -2.294  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.112   0.728  -3.670  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.221   2.482  -3.103  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.360   1.870  -4.317  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.627   2.618  -1.029  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.378   3.209  -2.677  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.704   2.065  -2.426  1.00  0.00           H  
HETATM   57  H32 UNL     1      -0.058   1.224  -1.993  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   29
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7   32
CONECT    8    9   10   33
CONECT    9   34   35   36
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13   37
CONECT   13   14   18   18
CONECT   14   15   16   17
CONECT   15   38   39   40
CONECT   16   41   42   43
CONECT   17   44   45   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   25   25
CONECT   21   22   23   24
CONECT   22   48   49   50
CONECT   23   51   52   53
CONECT   24   54   55   56
CONECT   25   57
END

HMDB0242455
     RDKit          3D
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.4764    1.9863   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    0.7402   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.7280    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3089    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.3365    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.2761    2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    0.6164    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.6840   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    0.5360   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.6042   -2.0670 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.4979   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.3124   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.3829   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    1.2473   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.4889   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    2.3528   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.9398   -2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.3550    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.2307    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -1.1521    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.9590    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.9784    3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.7340    2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -2.9239    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2153   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    2.5958    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    1.6806   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    2.6068   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.1714   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.3189    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -1.3013    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    1.0814    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.7170   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.5540   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8993   -3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.0540   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.8839   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.5432   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.4846   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.9771   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.8008   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    2.0316    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    3.1522   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.6651   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.5608   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.2139   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.6540    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.0676    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.2480    3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9629    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.3701    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.4350    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -1.9864    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.9440    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.7554    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -2.8080    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.8632    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetate	Generator
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]butan-2-yl}oxy)acetate	Generator
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]butan-2-yl}oxy)acetic acid	Generator
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetate	Generator

Chemical Formula

C₂₀H₃₂O₄S

Average Molecular Weight

368.53

Monoisotopic Molecular Weight

368.202130684

IUPAC Name

2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

Traditional Name

({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC(OCC(O)=O)C(C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)

InChI Key

ADVNUIUADIXWMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Thiophenol ether
Phenol
Alkylarylthioether
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.52	ALOGPS
logP	5.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.27 m³·mol⁻¹	ChemAxon
Polarizability	42.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	195.334	30932474
DeepCCS	[M-H]-	192.885	30932474
DeepCCS	[M-2H]-	227.267	30932474
DeepCCS	[M+Na]+	202.495	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	197.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2509.0	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2368.6	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2840.2	Standard polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2568.5	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2318.5	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2817.4	Standard polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2601.3	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2411.8	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2672.1	Standard polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2741.4	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2575.7	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1	2950.2	Standard polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2795.1	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2511.1	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,1TBDMS,isomer #2	CC(OCC(=O)O)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2934.2	Standard polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	3060.6	Semi standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2795.5	Standard non polar	33892256
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid,2TBDMS,isomer #1	CC(OCC(=O)O[Si](C)(C)C(C)(C)C)C(C)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2911.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7193000000-cd8a5a8d08dca0f4ed83	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)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-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic 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 - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 10V, Positive-QTOF	splash10-014i-0049000000-1aec41059b7abe064d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 20V, Positive-QTOF	splash10-0a4m-0292000000-e8cfa95ef0e7f4a0d18e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 40V, Positive-QTOF	splash10-052b-3930000000-65e2cd0c0bd31ed5fc0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 10V, Negative-QTOF	splash10-014i-0039000000-705f7dfd61a78081676d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 20V, Negative-QTOF	splash10-07vu-3094000000-cc53b61df3a23b5e2ac1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid 40V, Negative-QTOF	splash10-007c-0090000000-33b4f903ce909b275e08	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

20129666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14182684

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-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid (HMDB0242455)

MOL for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

3D MOL for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

3D SDF for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

3D-SDF for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

PDB for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

3D PDB for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

SMILES for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

INCHI for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

Structure for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

3D Structure for HMDB0242455 ((2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra