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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:40:21 UTC

Update Date

2021-09-26 23:04:19 UTC

HMDB ID

HMDB0251999

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethamoxytriphetol

Description

Ethamoxytriphetol, also known as MER 25, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a small amount of articles have been published on Ethamoxytriphetol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethamoxytriphetol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethamoxytriphetol 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


  Mrv1652309112111402D          

 31 33  0  0  0  0            999 V2000
    4.4270    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END

HMDB0251999
     RDKit          3D
Ethamoxytriphetol
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.6498    1.9208    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.6725    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.3293   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501   -0.7643   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689   -0.1859   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -0.1332   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.4786   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.8589   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -1.3880   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.3151    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.0658    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.5971   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.2110    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.2652    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    1.0240   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.4276   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.2192    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    2.5720    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    2.1474   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.4861    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    3.2938    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.3534   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.0226   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -1.3220    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.9512   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -3.0142   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -3.5088    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -2.9050    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.8458    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.6885   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.0824   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.7707    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    2.7677    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    2.2152    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    0.8251    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.1229    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663   -1.1043   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -1.6106   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1867   -0.5041   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863   -0.5357   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6420    0.9220   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.5924   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.2782   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.5318    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -2.2793   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.2471    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.9381    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.1891    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.8170   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.9021   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    2.5885    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    3.1943    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    2.6796    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674    4.2033    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    3.5325    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    1.0042   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.4066   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.6009   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -3.5121   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -4.3409    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.2803    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.4285    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -2.2601   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.9556   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
 31  9  1  0
 23 16  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
M  END


  Mrv1652309112111402D          

 31 33  0  0  0  0            999 V2000
    4.4270    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251999

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3

> <INCHI_KEY>
KDYQVUUCWUPJGE-UHFFFAOYSA-N

> <FORMULA>
C27H33NO3

> <MOLECULAR_WEIGHT>
419.565

> <EXACT_MASS>
419.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2542047348844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[2-(diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethan-1-ol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.205237567

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.303518345513464

> <JCHEM_PKA_STRONGEST_BASIC>
9.317801336187689

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
127.05760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethamoxytriphetol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251999
     RDKit          3D
Ethamoxytriphetol
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.6498    1.9208    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.6725    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.3293   -0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501   -0.7643   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689   -0.1859   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -0.1332   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.4786   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.8589   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -1.3880   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.3151    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.0658    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.5971   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.2110    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.2652    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    1.0240   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.4276   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.2192    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    2.5720    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    2.1474   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.4861    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    3.2938    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.3534   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.0226   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -1.3220    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.9512   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -3.0142   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -3.5088    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -2.9050    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.8458    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.6885   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.0824   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.7707    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    2.7677    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    2.2152    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    0.8251    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -0.1229    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663   -1.1043   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -1.6106   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1867   -0.5041   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863   -0.5357   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6420    0.9220   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.5924   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967   -0.2782   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.5318    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -2.2793   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.2471    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.9381    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.1891    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.8170   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.9021   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    2.5885    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330    3.1943    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    2.6796    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674    4.2033    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    3.5325    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    1.0042   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.4066   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.6009   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -3.5121   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -4.3409    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.2803    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.4285    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -2.2601   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.9556   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
 31  9  1  0
 23 16  1  0
 29 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  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       8.264   4.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.804   4.358   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.574   3.025   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.804   1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114   3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   1.691   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.424   1.691   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.194   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.734   0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.504  -0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.734  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.194  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.424  -0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.504  -3.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.274  -4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.814  -4.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.584  -3.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.124  -3.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.894  -4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.124  -6.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.584  -6.311   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.434  -4.977   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.204  -3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.170  -4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.170  -5.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.836  -6.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.503  -5.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.503  -4.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.836  -3.644   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.837  -2.874   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   25   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   15   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0251999
HETATM    1  C1  UNL     1      -5.650   1.921   0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.477   0.672   0.594  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.344   0.329  -0.782  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.250  -0.764  -1.154  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.669  -0.186  -1.089  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.014  -0.133  -1.080  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.675  -1.479  -0.485  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.410  -1.859  -0.794  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.171  -1.388  -0.502  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.873  -0.315   0.280  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.555   0.066   0.498  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.524  -0.597  -0.045  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.948  -0.211   0.202  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.898   0.265   1.553  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.357   1.024  -0.567  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.738   1.428  -0.370  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.162   2.219   0.675  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.510   2.572   0.802  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.438   2.147  -0.098  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.806   2.486   0.005  1.00  0.00           O  
HETATM   21  C17 UNL     1       8.167   3.294   1.107  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.026   1.353  -1.153  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.711   1.023  -1.256  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.877  -1.322   0.196  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.392  -1.951  -0.916  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.260  -3.014  -0.824  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.664  -3.509   0.403  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.171  -2.905   1.524  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.306  -1.846   1.416  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.191  -1.688  -0.838  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.084  -2.082  -1.069  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.090   1.771   1.846  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.357   2.768   1.118  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.083   2.215   0.035  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.551   0.825   0.839  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.132  -0.123   1.299  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.066  -1.104  -2.172  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.155  -1.611  -0.440  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.187  -0.504  -2.010  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.186  -0.536  -0.173  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.642   0.922  -1.019  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.257   0.592  -0.799  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.897  -0.278  -2.195  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.916  -1.532   0.612  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.369  -2.279  -0.914  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.655   0.247   0.759  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.346   0.938   1.134  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.593   1.189   1.581  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.092   0.817  -1.628  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.712   1.902  -0.287  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.496   2.588   1.412  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.833   3.194   1.626  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.946   2.680   2.021  1.00  0.00           H  
HETATM   54  H23 UNL     1       7.567   4.203   1.191  1.00  0.00           H  
HETATM   55  H24 UNL     1       9.238   3.533   1.076  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.761   1.004  -1.885  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.421   0.407  -2.106  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.126  -1.601  -1.899  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.664  -3.512  -1.714  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.345  -4.341   0.498  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.481  -3.280   2.503  1.00  0.00           H  
HETATM   62  H31 UNL     1       2.967  -1.428   2.371  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.987  -2.260  -1.292  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.317  -2.956  -1.706  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    6
CONECT    4    5   37   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9
CONECT    9   10   10   31
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13   30
CONECT   13   14   15   24
CONECT   14   48
CONECT   15   16   49   50
CONECT   16   17   17   23
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   22
CONECT   20   21
CONECT   21   53   54   55
CONECT   22   23   23   56
CONECT   23   57
CONECT   24   25   25   29
CONECT   25   26   58
CONECT   26   27   27   59
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   29   62
CONECT   30   31   31   63
CONECT   31   64
END

HMDB0251999
     RDKit          3D
Ethamoxytriphetol
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.6498    1.9208    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol	Kegg
4-Methoxy-a-[4-[2-(diethylamino)ethoxy]phenyl]-a-phenylbenzeneethanol	Generator
4-Methoxy-α-[4-[2-(diethylamino)ethoxy]phenyl]-α-phenylbenzeneethanol	Generator
MER 25	MeSH
MER-25	MeSH
MER25	MeSH

Chemical Formula

C₂₇H₃₃NO₃

Average Molecular Weight

419.565

Monoisotopic Molecular Weight

419.246043927

IUPAC Name

1-{4-[2-(diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethan-1-ol

Traditional Name

ethamoxytriphetol

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3

InChI Key

KDYQVUUCWUPJGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Amine
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:34748 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.95	ALOGPS
logP	5.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	127.06 m³·mol⁻¹	ChemAxon
Polarizability	49.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.372	30932474
DeepCCS	[M-H]-	199.014	30932474
DeepCCS	[M-2H]-	233.121	30932474
DeepCCS	[M+Na]+	208.388	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	207.5	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethamoxytriphetol	CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1	4203.9	Standard polar	33892256
Ethamoxytriphetol	CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1	3200.2	Standard non polar	33892256
Ethamoxytriphetol	CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(OC)C=C1)C1=CC=CC=C1	3309.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethamoxytriphetol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g1-4960100000-3e4dde4bd2b28be37e18	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethamoxytriphetol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethamoxytriphetol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethamoxytriphetol GC-MS (TBDMS_1_1) - 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 - Ethamoxytriphetol 10V, Positive-QTOF	splash10-00di-0000900000-ac4db248beda31ce9644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethamoxytriphetol 20V, Positive-QTOF	splash10-0fk9-1824900000-a49a082d1fad5eb21353	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethamoxytriphetol 40V, Positive-QTOF	splash10-0fk9-5923000000-bfb1ae7793f558bbce13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethamoxytriphetol 10V, Negative-QTOF	splash10-00kb-0284900000-3c07c557ed2c748ab673	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethamoxytriphetol 20V, Negative-QTOF	splash10-0gb9-1429300000-f4198d9991b4e315bead	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethamoxytriphetol 40V, Negative-QTOF	splash10-0udj-2849000000-8d0c71d81b49577970dd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5987

KEGG Compound ID

C14596

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethamoxytriphetol

METLIN ID

Not Available

PubChem Compound

6222

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 Ethamoxytriphetol (HMDB0251999)

MOL for HMDB0251999 (Ethamoxytriphetol)

3D MOL for HMDB0251999 (Ethamoxytriphetol)

3D SDF for HMDB0251999 (Ethamoxytriphetol)

3D-SDF for HMDB0251999 (Ethamoxytriphetol)

PDB for HMDB0251999 (Ethamoxytriphetol)

3D PDB for HMDB0251999 (Ethamoxytriphetol)

SMILES for HMDB0251999 (Ethamoxytriphetol)

INCHI for HMDB0251999 (Ethamoxytriphetol)

Structure for HMDB0251999 (Ethamoxytriphetol)

3D Structure for HMDB0251999 (Ethamoxytriphetol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra