Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:12:52 UTC

Update Date

2021-09-26 22:58:06 UTC

HMDB ID

HMDB0248042

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Afimoxifene

Description

Afimoxifene, also known as 4oh-tamoxifen or hydroxytamoxifen, 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 significant number of articles have been published on Afimoxifene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Afimoxifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Afimoxifene 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


  Mrv1652309112103132D          

 29 31  0  0  0  0            999 V2000
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0248042
     RDKit          3D
Afimoxifene
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.0620    2.9791   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    2.1295   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.1828   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.0770    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.1920    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.6825   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -2.7411   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -3.2974    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -4.3407    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -2.8139    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.7767    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -0.5512    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5717   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -2.0715   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.5103    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -2.0312    0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7512    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.3934    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -0.1174   -0.7044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    1.1801   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.1413   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.4966    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0112    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.8298    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    2.8476    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    3.5634    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    3.2768    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    2.2896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.5858   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    3.4019   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.3778   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.8092   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.7554    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.5728   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.2861   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -3.1279   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -4.0971    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -3.2429    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.4152    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.9761   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -2.8740   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.9763    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.5286    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.4485    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3952    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    1.0979   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.8330   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    1.6709    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -1.8148   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -0.6514   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -1.7568   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.0362    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.7973    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    3.0559    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    4.3356    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    3.8338    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    2.0446   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.8481   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  5  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END


  Mrv1652309112103132D          

 29 31  0  0  0  0            999 V2000
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3

> <INCHI_KEY>
TXUZVZSFRXZGTL-UHFFFAOYSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.523

> <EXACT_MASS>
387.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.316772183541985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.694083271247523

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.451543917742212

> <JCHEM_PKA_STRONGEST_BASIC>
8.664567448690223

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
afimoxifene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248042
     RDKit          3D
Afimoxifene
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.0620    2.9791   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    2.1295   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.1828   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.0770    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.1920    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.6825   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -2.7411   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -3.2974    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -4.3407    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -2.8139    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.7767    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -0.5512    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5717   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -2.0715   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.5103    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -2.0312    0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7512    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.3934    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -0.1174   -0.7044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    1.1801   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.1413   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.4966    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0112    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.8298    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    2.8476    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    3.5634    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    3.2768    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    2.2896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.5858   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    3.4019   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.3778   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.8092   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.7554    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.5728   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.2861   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -3.1279   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -4.0971    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -3.2429    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.4152    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.9761   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -2.8740   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.9763    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.5286    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.4485    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3952    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    1.0979   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.8330   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    1.6709    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -1.8148   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -0.6514   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -1.7568   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.0362    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.7973    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    3.0559    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    4.3356    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    3.8338    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    2.0446   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.8481   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  5  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  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     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    4   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    3   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0248042
HETATM    1  C1  UNL     1      -1.062   2.979  -1.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.732   2.129  -0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.905   1.183  -0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.630  -0.077   0.078  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.545  -1.192   0.305  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.476  -1.683  -0.537  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.316  -2.741  -0.163  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.190  -3.297   1.093  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.995  -4.341   1.502  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.235  -2.814   1.989  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.439  -1.777   1.575  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.212  -0.551   0.080  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.184  -1.572  -0.753  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.459  -2.072  -0.738  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.370  -1.510   0.162  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.619  -2.031   0.149  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.767  -1.751   0.849  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.357  -0.393   0.672  1.00  0.00           C  
HETATM   19  N1  UNL     1       5.721  -0.117  -0.704  1.00  0.00           N  
HETATM   20  C17 UNL     1       6.291   1.180  -0.879  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.559  -1.141  -1.264  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.989  -0.497   0.995  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.692  -0.011   0.958  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.214   1.830   0.036  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.357   2.848   1.001  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.521   3.563   1.158  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.601   3.277   0.337  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.493   2.290  -0.615  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.297   1.586  -0.744  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.082   3.402  -1.427  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.928   2.378  -2.414  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.327   3.809  -1.538  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.507   2.755   0.558  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.168   1.573  -0.599  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.576  -1.286  -1.530  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.057  -3.128  -0.835  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.876  -4.097   1.965  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.128  -3.243   2.978  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.700  -1.415   2.289  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.553  -1.976  -1.432  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.764  -2.874  -1.397  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.632  -1.976   1.947  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.536  -2.529   0.544  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.798   0.448   1.045  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.336  -0.395   1.245  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.189   1.098  -1.551  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.535   1.833  -1.360  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.587   1.671   0.086  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.035  -1.815  -1.951  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.373  -0.651  -1.871  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.087  -1.757  -0.520  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.638  -0.036   1.711  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.389   0.797   1.629  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.499   3.056   1.633  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.558   4.336   1.925  1.00  0.00           H  
HETATM   56  H27 UNL     1      -6.501   3.834   0.463  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.314   2.045  -1.266  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.251   0.848  -1.519  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    4   24
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13   13   23
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   22
CONECT   16   17
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   21
CONECT   20   46   47   48
CONECT   21   49   50   51
CONECT   22   23   23   52
CONECT   23   53
CONECT   24   25   25   29
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   58
END

HMDB0248042
     RDKit          3D
Afimoxifene
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.0620    2.9791   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    2.1295   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.1828   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.0770    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.1920    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.6825   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -2.7411   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -3.2974    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -4.3407    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -2.8139    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.7767    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -0.5512    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5717   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -2.0715   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.5103    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -2.0312    0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.7512    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.3934    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -0.1174   -0.7044 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    1.1801   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.1413   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.4966    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0112    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.8298    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    2.8476    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    3.5634    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    3.2768    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    2.2896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.5858   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    3.4019   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.3778   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.8092   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.7554    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.5728   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.2861   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -3.1279   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -4.0971    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -3.2429    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.4152    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.9761   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -2.8740   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.9763    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.5286    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.4485    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3952    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    1.0979   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    1.8330   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    1.6709    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -1.8148   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -0.6514   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -1.7568   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.0362    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.7973    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    3.0559    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    4.3356    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    3.8338    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    2.0446   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.8481   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 11  5  1  0
 23 12  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Hydroxytamoxifen	HMDB
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol	HMDB
4-OHT hydrotamoxifen	HMDB
4-Hydroxy-tamoxifen	HMDB
4-Hydroxytamoxifen	HMDB
4-Hydroxytamoxifen, (e)-isomer	HMDB
4-Hydroxytamoxifen, (Z)-isomer	HMDB
4-Monohydroxytamoxifen	HMDB
4oh-Tamoxifen	HMDB
Hydroxytamoxifen	HMDB
Monohydroxytamoxifen	HMDB
Para-hydroxytamoxifen	HMDB
Tamoxifen metabolite b	HMDB

Chemical Formula

C₂₆H₂₉NO₂

Average Molecular Weight

387.523

Monoisotopic Molecular Weight

387.219829178

IUPAC Name

4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

Traditional Name

afimoxifene

CAS Registry Number

Not Available

SMILES

CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3

InChI Key

TXUZVZSFRXZGTL-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
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
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 (HMDB: HMDB0248042)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.44	ALOGPS
logP	5.69	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.016	30932474
DeepCCS	[M-H]-	194.658	30932474
DeepCCS	[M-2H]-	228.812	30932474
DeepCCS	[M+Na]+	204.04	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	202.0	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2157.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	638.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	630.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	428.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1333.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	523.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1473.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Afimoxifene	CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	4148.1	Standard polar	33892256
Afimoxifene	CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	2772.4	Standard non polar	33892256
Afimoxifene	CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	3025.0	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 - Afimoxifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9134000000-776733ca504d7de5cabd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afimoxifene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afimoxifene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Afimoxifene GC-MS (TBDMS_1_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 - Afimoxifene 20V, Positive-QTOF	splash10-000i-0009000000-78476a83886a47605fba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Afimoxifene 10V, Positive-QTOF	splash10-000i-0009000000-318f5d7730bc84fd0573	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Afimoxifene 30V, Positive-QTOF	splash10-000i-0339000000-b5625ebb7e546fed1259	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Afimoxifene 40V, Positive-QTOF	splash10-016s-0961000000-02e1c836adcf296e7f3d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Afimoxifene 50V, Positive-QTOF	splash10-014i-0950000000-f752df53deecc9484a71	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Afimoxifene 50V, Positive-QTOF	splash10-014i-0950000000-5c3f81bb0bd8d1b66cbc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 10V, Positive-QTOF	splash10-000i-0019000000-4e76d0dc813ddb345686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 20V, Positive-QTOF	splash10-00dr-8139000000-e48c28363818f855eccb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 40V, Positive-QTOF	splash10-00di-9100000000-07129b6b7392d8ff3fdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 10V, Negative-QTOF	splash10-000i-0009000000-d21bc4977cae5eb4e4dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 20V, Negative-QTOF	splash10-000i-0009000000-608b9d736aade52153f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Afimoxifene 40V, Negative-QTOF	splash10-02tj-0089000000-2a7a41a55ad5dd815901	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

56752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Afimoxifene

METLIN ID

Not Available

PubChem Compound

63062

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 Afimoxifene (HMDB0248042)

MOL for HMDB0248042 (Afimoxifene)

3D MOL for HMDB0248042 (Afimoxifene)

3D SDF for HMDB0248042 (Afimoxifene)

3D-SDF for HMDB0248042 (Afimoxifene)

PDB for HMDB0248042 (Afimoxifene)

3D PDB for HMDB0248042 (Afimoxifene)

SMILES for HMDB0248042 (Afimoxifene)

INCHI for HMDB0248042 (Afimoxifene)

Structure for HMDB0248042 (Afimoxifene)

3D Structure for HMDB0248042 (Afimoxifene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra