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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:24:27 UTC

Update Date

2021-09-26 22:57:04 UTC

HMDB ID

HMDB0247399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid

Description

2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)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

L41
  Mrv0541 02241213512D          

 29 30  0  0  0  0            999 V2000
   -2.8631   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9 13  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 24  2  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0247399
     RDKit          3D
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.7250   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    1.1131   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.2171    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.9826   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.8352   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.3715   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.1228   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.9393    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.3829    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.3686    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.3243    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.1687    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.8221    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    1.6641    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    2.2596    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.1217    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3855   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.1747   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    3.0461   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.8305    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.1572    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.9433   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.1412   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.2969   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -4.6336   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -4.8176   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -5.6044   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.1993   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.3502    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    1.0205   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.3828   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.4485   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249    0.6714   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    1.9770   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.0451    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.8326    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    1.1153   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.2506   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.1580    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.7566    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.1815    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.7449   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.4746    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    0.6791    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    3.9888    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    3.4617    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    4.0351   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    2.4837   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.3034   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.8820   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -4.0275   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -4.1822   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -5.8930   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875   -4.5540    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -1.5579    0.3359 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  2  0
 28 29  1  0
 28  4  1  0
 21 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
M  END

L41
  Mrv0541 02241213512D          

 29 30  0  0  0  0            999 V2000
   -2.8631   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9 13  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 24  2  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247399

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

> <INCHI_KEY>
HBBVCKCCQCQCTJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.4376

> <EXACT_MASS>
402.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.838829246953004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.146536855333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.417632480748944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277506591894602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9457001873258237

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
107.1135

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247399
     RDKit          3D
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.7250   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    1.1131   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.2171    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.9826   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.8352   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.3715   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.1228   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.9393    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.3829    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.3686    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.3243    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.1687    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.8221    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    1.6641    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    2.2596    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.1217    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3855   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.1747   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    3.0461   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.8305    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.1572    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.9433   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.1412   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.2969   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -4.6336   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -4.8176   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -5.6044   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.1993   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.3502    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    1.0205   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.3828   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.4485   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249    0.6714   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    1.9770   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.0451    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.8326    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    1.1153   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.2506   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.1580    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.7566    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.1815    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.7449   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.4746    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    0.6791    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    3.9888    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    3.4617    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    4.0351   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    2.4837   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.3034   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.8820   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -4.0275   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -4.1822   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -5.8930   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875   -4.5540    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -1.5579    0.3359 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  2  0
 28 29  1  0
 28  4  1  0
 21 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: L41                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.344  -1.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.011  -0.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.678  -0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.344  -3.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.011   0.694   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.677  -1.616   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.678   0.694   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.012  -1.616   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.011  -3.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.344   1.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.343  -0.846   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.012   1.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.011  -5.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.010  -1.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.012   3.004   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.345   0.694   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.324  -0.846   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.658  -1.616   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.991  -0.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.325  -1.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.991   0.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.659  -0.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.325   1.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.659   0.694   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.992   1.464   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.992   3.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.326   3.774   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.326   5.314   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.660   3.004   0.000  0.00  0.00           O+0
CONECT    1    4    2    3                                                  
CONECT    2    1    6    5                                                  
CONECT    3    1    8    7                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   10   12                                                  
CONECT    8    3                                                            
CONECT    9    4   13                                                       
CONECT   10    5    7                                                       
CONECT   11    6   14                                                       
CONECT   12    7   16   15                                                  
CONECT   13    9                                                            
CONECT   14   11   17                                                       
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24   22   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0247399
HETATM    1  C1  UNL     1      -3.984   1.725  -1.669  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.002   1.113  -0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.532   0.217   0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.786  -0.983  -0.100  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.411  -0.835  -0.381  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.845   0.371  -0.252  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.760   1.123  -0.318  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.394   0.939   0.634  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.055  -0.383   0.662  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.150  -0.369   1.525  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.311   0.324   1.422  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.228   0.169   2.482  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.431   0.822   2.471  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.789   1.664   1.409  1.00  0.00           C  
HETATM   15  O3  UNL     1       7.025   2.260   1.526  1.00  0.00           O  
HETATM   16  C13 UNL     1       7.582   3.122   0.569  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.762   2.386  -0.698  1.00  0.00           C  
HETATM   18  O4  UNL     1       7.493   1.175  -0.777  1.00  0.00           O  
HETATM   19  O5  UNL     1       8.244   3.046  -1.844  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.918   1.830   0.371  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.693   1.157   0.394  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.669  -1.943  -0.790  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.311  -3.141  -0.902  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.665  -3.297  -0.627  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.269  -4.634  -0.778  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.704  -4.818  -0.492  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.544  -5.604  -1.152  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.379  -2.199  -0.228  1.00  0.00           C  
HETATM   29  O7  UNL     1      -5.746  -2.350   0.050  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.439   1.020  -2.327  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.544   2.383  -2.415  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.320   2.448  -1.156  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.825   0.671  -1.398  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.524   1.977  -0.261  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.361   0.045   1.009  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.782   0.833   0.905  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.241   1.115  -1.349  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.051   2.251  -0.292  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.069   1.158   1.666  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.134   1.757   0.551  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.316  -1.181   1.021  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.399  -0.745  -0.323  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.986  -0.475   3.320  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.122   0.679   3.311  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.910   3.989   0.404  1.00  0.00           H  
HETATM   46  H17 UNL     1       8.566   3.462   0.987  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.963   4.035  -1.913  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.178   2.484  -0.444  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.064   1.303  -0.457  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.611  -1.882  -1.036  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.760  -4.027  -1.219  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.314  -4.182  -1.173  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.993  -5.893  -0.670  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.987  -4.554   0.553  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.283  -1.558   0.336  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5    5   28
CONECT    5    6   22
CONECT    6    7
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   45   46
CONECT   17   18   18   19
CONECT   19   47
CONECT   20   21   21   48
CONECT   21   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   28   28
CONECT   25   26   27   27
CONECT   26   52   53   54
CONECT   28   29
CONECT   29   55
END

HMDB0247399
     RDKit          3D
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9841    1.7250   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    1.1131   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.2171    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.9826   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.8352   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.3715   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.1228   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.9393    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.3829    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.3686    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.3243    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    0.1687    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.8221    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    1.6641    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    2.2596    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.1217    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3855   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.1747   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    3.0461   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    1.8305    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.1572    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.9433   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.1412   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -3.2969   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -4.6336   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -4.8176   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -5.6044   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.1993   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.3502    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    1.0205   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.3828   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.4485   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249    0.6714   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    1.9770   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.0451    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.8326    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    1.1153   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.2506   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.1580    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.7566    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.1815    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.7449   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.4746    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    0.6791    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    3.9888    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    3.4617    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    4.0351   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    2.4837   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.3034   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.8820   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -4.0275   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -4.1822   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -5.8930   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875   -4.5540    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -1.5579    0.3359 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  2  0
 28 29  1  0
 28  4  1  0
 21 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetate	Generator
{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetate	HMDB
4-(3-(2-Propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid	HMDB
2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetate	HMDB

Chemical Formula

C₂₂H₂₆O₇

Average Molecular Weight

402.4376

Monoisotopic Molecular Weight

402.167853186

IUPAC Name

2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

Traditional Name

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O

InChI Identifier

InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

InChI Key

HBBVCKCCQCQCTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenoxyacetate
Acetophenone
Phenylpropane
Phenoxy compound
Aryl alkyl ketone
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxide
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)

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	3.88	ALOGPS
logP	4.15	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.11 m³·mol⁻¹	ChemAxon
Polarizability	42.84 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]+	191.676	30932474
DeepCCS	[M-H]-	189.318	30932474
DeepCCS	[M-2H]-	223.369	30932474
DeepCCS	[M+Na]+	198.861	30932474
AllCCS	[M+H]+	196.4	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid	CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O	4659.7	Standard polar	33892256
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid	CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O	3330.5	Standard non polar	33892256
2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid	CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O	3458.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-5925000000-e0f305227613d0362cd9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)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-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid LC-ESI-qTof , Positive-QTOF	splash10-001i-3910000000-fe22cbe8a2ef27894452	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid , positive-QTOF	splash10-0nmj-2900000000-d8095c26a96e2fc051c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 45V, Negative-QTOF	splash10-0a4l-0900000000-9093be3fffc92a7fdfdd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 60V, Negative-QTOF	splash10-0a4i-0900000000-1be33e0180bc3820604e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 60V, Positive-QTOF	splash10-0a4i-2900000000-5221a82959ef0b1ede6a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 30V, Positive-QTOF	splash10-03di-0900000000-4739f3489adad9ddb324	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 90V, Negative-QTOF	splash10-0a4i-0900000000-7daf5722e8440a8619e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 75V, Negative-QTOF	splash10-0a4i-0900000000-1483efcb5d66d33ce0f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 15V, Positive-QTOF	splash10-0udi-0401900000-b03854e87ff5c9a585d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 45V, Positive-QTOF	splash10-08g1-0900000000-ed312cac87b3cb67c99c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 30V, Positive-QTOF	splash10-0006-0905000000-587f8bc8e53f5fc07d24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 75V, Positive-QTOF	splash10-0a4i-6900000000-831322547098d82baf73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 60V, Positive-QTOF	splash10-0a4i-2900000000-a884e30089aaad10e1f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 30V, Negative-QTOF	splash10-0006-0905000000-d7d07d0622531ab0431b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 15V, Negative-QTOF	splash10-0udi-0002900000-b9cbfc45b75c4c6171d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 75V, Positive-QTOF	splash10-0a4i-6900000000-93831f337d04e153f21d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 90V, Positive-QTOF	splash10-0a6s-9600000000-f615c2b74441ae54a259	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 10V, Positive-QTOF	splash10-0udr-0256900000-6273feea008c4f8a4d5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 20V, Positive-QTOF	splash10-0553-4966200000-47c7b80605b22d5e4fac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 40V, Positive-QTOF	splash10-054p-3910000000-58fb80b40d1435d8214d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 10V, Negative-QTOF	splash10-0udi-0902700000-9c0804d0f6eba76d2a09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 20V, Negative-QTOF	splash10-05mo-0901000000-32150b0022a1cd36d226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 40V, Negative-QTOF	splash10-0a4i-1900000000-da52ea1c357b828a24db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 10V, Positive-QTOF	splash10-0udr-0129700000-5393af39870efaede16d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid 20V, Positive-QTOF	splash10-0a4r-5975300000-0c20518e5654cb6f8d9e	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

DB08078

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5036209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6603901

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-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid (HMDB0247399)

MOL for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

3D MOL for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

3D SDF for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

3D-SDF for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

PDB for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

3D PDB for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

SMILES for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

INCHI for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

Structure for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

3D Structure for HMDB0247399 (2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra