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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:22:36 UTC

Update Date

2021-09-26 23:08:00 UTC

HMDB ID

HMDB0254187

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid

Description

2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid, also known as 2-pppe-iaa or ppeia CPD, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-(4-phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-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

  Mrv1652309112115222D          

 32 35  0  0  0  0            999 V2000
   -0.6284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0254187
     RDKit          3D
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.0582   -3.1639    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -3.5773    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -3.0417   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.5781   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -0.9386   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.4243   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.0624   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    1.4376   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    2.0655   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2328    2.4270   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    2.1691    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.5437    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    1.1759    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    1.1826   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.5437   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8162   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.4633   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.0731   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.3444   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.0091   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.7268   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.0181    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2297    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.7250    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598    0.5363    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.0783    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455    1.6059   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    1.0128    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    1.8802    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    2.1173    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.1578    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    1.1353    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.4433    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -4.0536    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -2.7452    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -3.2449    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -4.6788    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -3.4532   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.4147   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -1.5366   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2881   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1567    2.9210   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    2.4572    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    1.3193    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.6782    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.2702   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.2167   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.9882    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.4117    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.1012   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    0.4871   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -1.6997   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1537    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204    1.0549    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   -0.5121    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.8381    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    2.6660    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.0278    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.8934    0.2937 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 16  4  1  0
 32 20  1  0
 13  8  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
M  END

  Mrv1652309112115222D          

 32 35  0  0  0  0            999 V2000
   -0.6284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254187

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27NO4/c1-2-6-20-18-24(32-23-7-4-3-5-8-23)10-12-26(20)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30)

> <INCHI_KEY>
DFFOSEJNFZUOSK-UHFFFAOYSA-N

> <FORMULA>
C27H27NO4

> <MOLECULAR_WEIGHT>
429.516

> <EXACT_MASS>
429.194008353

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04330704443373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
6.159364715000001

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.201915722730423

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.489728324444631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6512162850469445

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
124.75480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254187
     RDKit          3D
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.0582   -3.1639    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -3.5773    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -3.0417   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.5781   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -0.9386   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.4243   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.0624   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    1.4376   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    2.0655   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2328    2.4270   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    2.1691    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.5437    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    1.1759    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    1.1826   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.5437   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8162   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.4633   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.0731   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.3444   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.0091   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.7268   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.0181    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2297    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.7250    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598    0.5363    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.0783    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455    1.6059   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    1.0128    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    1.8802    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    2.1173    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.1578    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    1.1353    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.4433    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -4.0536    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -2.7452    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -3.2449    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -4.6788    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -3.4532   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.4147   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -1.5366   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2881   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1567    2.9210   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    2.4572    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    1.3193    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.6782    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.2702   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.2167   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.9882    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.4117    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.1012   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    0.4871   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -1.6997   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1537    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204    1.0549    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   -0.5121    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.8381    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    2.6660    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.0278    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.8934    0.2937 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 16  4  1  0
 32 20  1  0
 13  8  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  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   4.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   2.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023   2.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.103   2.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.333   4.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.793   4.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.103   5.366   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.333   6.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.103   8.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.333   9.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.793   9.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.023   8.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.793   6.699   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.023   0.031   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   22                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0254187
HETATM    1  C1  UNL     1      -4.058  -3.164   1.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.835  -3.577   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.765  -3.042  -1.040  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.773  -1.578  -1.117  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.935  -0.939  -1.503  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.038   0.424  -1.603  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.214   1.062  -1.993  1.00  0.00           O  
HETATM    8  C7  UNL     1      -6.148   1.438  -1.036  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.323   2.065  -1.366  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.233   2.427  -0.394  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.988   2.169   0.925  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.818   1.544   1.262  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.900   1.176   0.309  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.925   1.183  -1.301  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.744   0.544  -0.908  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.639  -0.816  -0.809  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.526  -1.463  -0.435  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.738  -1.073  -0.078  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.551  -0.344  -1.095  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.901   0.009  -0.530  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.066  -0.727  -0.563  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.075  -0.018   0.082  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.404  -0.230   0.358  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.125   0.725   1.043  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.560   0.536   1.361  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.393   1.078   0.251  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.845   1.606  -0.774  1.00  0.00           O  
HETATM   28  O4  UNL     1      10.776   1.013   0.326  1.00  0.00           O  
HETATM   29  C25 UNL     1       6.503   1.880   1.442  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.172   2.117   1.178  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.473   1.158   0.497  1.00  0.00           C  
HETATM   32  N1  UNL     1       3.189   1.135   0.116  1.00  0.00           N  
HETATM   33  H1  UNL     1      -3.821  -2.443   1.921  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.487  -4.054   1.610  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.857  -2.745   0.463  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.948  -3.245   0.956  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.768  -4.679   0.316  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.589  -3.453  -1.650  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.813  -3.415  -1.489  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.821  -1.537  -1.743  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.556   2.288  -2.399  1.00  0.00           H  
HETATM   42  H10 UNL     1      -9.157   2.921  -0.660  1.00  0.00           H  
HETATM   43  H11 UNL     1      -8.708   2.457   1.681  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.582   1.319   2.293  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.961   0.678   0.535  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.977   2.270  -1.371  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.933   1.217  -0.685  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.282  -1.988   0.309  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.704  -0.412   0.839  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.798  -1.101  -1.903  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.087   0.487  -1.602  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.186  -1.700  -1.016  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.857  -1.154   0.026  1.00  0.00           H  
HETATM   54  H22 UNL     1       8.820   1.055   2.322  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.828  -0.512   1.486  1.00  0.00           H  
HETATM   56  H24 UNL     1      11.313   1.838   0.153  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.034   2.666   1.988  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.676   3.028   1.491  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.486   1.893   0.294  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5    5   16
CONECT    5    6   40
CONECT    6    7   14   14
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17
CONECT   17   18
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   21   32
CONECT   21   22   52
CONECT   22   23   23   31
CONECT   23   24   53
CONECT   24   25   29   29
CONECT   25   26   54   55
CONECT   26   27   27   28
CONECT   28   56
CONECT   29   30   57
CONECT   30   31   31   58
CONECT   31   32
CONECT   32   59
END

HMDB0254187
     RDKit          3D
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.0582   -3.1639    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -3.5773    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -3.0417   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.5781   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -0.9386   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.4243   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    1.0624   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    1.4376   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    2.0655   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2328    2.4270   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    2.1691    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.5437    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    1.1759    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    1.1826   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.5437   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8162   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.4633   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.0731   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9008    0.0091   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.7268   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.0181    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2297    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.7250    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598    0.5363    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.0783    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455    1.6059   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    1.0128    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    1.8802    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    2.1173    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.1578    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    1.1353    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.4433    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -4.0536    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -2.7452    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -3.2449    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -4.6788    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -3.4532   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.4147   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -1.5366   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2881   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1567    2.9210   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    2.4572    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    1.3193    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.6782    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.2702   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.2167   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.9882    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.4117    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.1012   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    0.4871   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -1.6997   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.1537    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204    1.0549    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   -0.5121    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    1.8381    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    2.6660    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.0278    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.8934    0.2937 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
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  6 14  2  0
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  1 33  1  0
  1 34  1  0
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  5 40  1  0
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 18 49  1  0
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 19 51  1  0
 21 52  1  0
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 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetate	Generator
2-PPPE-iaa	HMDB
PPEIA CPD	HMDB
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid	MeSH

Chemical Formula

C₂₇H₂₇NO₄

Average Molecular Weight

429.516

Monoisotopic Molecular Weight

429.194008353

IUPAC Name

2-{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

Traditional Name

{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C27H27NO4/c1-2-6-20-18-24(32-23-7-4-3-5-8-23)10-12-26(20)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30)

InChI Key

DFFOSEJNFZUOSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Indolyl carboxylic acid derivative
Diaryl ether
Indole
Indole or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.25	ALOGPS
logP	6.16	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	47.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.498	30932474
DeepCCS	[M-H]-	202.103	30932474
DeepCCS	[M-2H]-	234.985	30932474
DeepCCS	[M+Na]+	210.411	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.0	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid	CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1	5140.0	Standard polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid	CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1	3502.3	Standard non polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid	CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1	3851.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	3755.7	Semi standard non polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	3271.3	Standard non polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	4326.0	Standard polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TBDMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	4119.5	Semi standard non polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TBDMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3655.9	Standard non polar	33892256
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid,2TBDMS,isomer #1	CCCC1=CC(OC2=CC=CC=C2)=CC=C1OCCC1=CC2=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	4388.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-6439400000-0886d3f973068d73bbaf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-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-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 10V, Positive-QTOF	splash10-0gx0-0142900000-d0b27817c2993c4286f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 20V, Positive-QTOF	splash10-0f89-0393600000-dae2d70d66f680adc656	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 40V, Positive-QTOF	splash10-0zfr-0940000000-077fbdbf9d586656e66a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 10V, Negative-QTOF	splash10-001i-0619000000-cdc78f68b55a29e23323	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 20V, Negative-QTOF	splash10-0a4i-2907200000-3f14c56c3d01a2fb9125	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid 40V, Negative-QTOF	splash10-0006-6911000000-687804d961161b6dfb2f	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

C00030537

Chemspider ID

8201220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carboxylic acid

METLIN ID

Not Available

PubChem Compound

10025649

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-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid (HMDB0254187)

MOL for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D MOL for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D SDF for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D-SDF for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

PDB for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D PDB for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

SMILES for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

INCHI for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

Structure for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D Structure for HMDB0254187 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra