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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:07:15 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012782

Secondary Accession Numbers

HMDB12782

Metabolite Identification

Common Name

4-Methoxy-17beta-estradiol

Description

4-Methoxy-17beta-estradiol, also known as 4-methoxyestradiol or 4-ME2, is a member of the class of compounds known as estrogens and derivatives. These compounds are steroids with a structure containing a 3-hydroxylated estrane. 4-Methoxy-17beta-estradiol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-Methoxy-17beta-estradiol can be synthesized from 17beta-estradiol. 4-Methoxy-17beta-estradiol can also be synthesized into 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

      
  Mrv1652305221819062D          

 25 28  0  0  1  0            999 V2000
   10.6456  -15.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -15.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704  -14.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595  -14.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420  -14.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3848  -12.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957  -13.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8137  -12.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8208  -12.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384  -11.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361  -11.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5152  -12.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245  -13.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243  -13.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5172  -14.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993  -14.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884  -14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065  -13.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315  -12.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423  -12.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2351  -13.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492  -12.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2564  -11.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2977  -11.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  6  0  0  0
 15 20  1  1  0  0  0
 21 22  1  6  0  0  0
 21 15  1  0  0  0  0
 14 21  1  0  0  0  0
 23 12  1  0  0  0  0
 11 23  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  1  0  0  0
M  END

HMDB0012782
     RDKit          3D
4-Methoxy-17beta-estradiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.0790    2.0587   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.3719    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.1990    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -1.0584    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.1269    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -2.1967    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -2.0993   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.8651   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.2561    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    1.5705   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.5553    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.3377    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1819   -0.5973   -0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6439   -1.8262   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.4306   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -0.5528   -0.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8645   -1.2113    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.0708   -0.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0272   -0.7781   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.2570    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.5933    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.7082   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7403    2.7847    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    2.5636   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    1.2955   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -1.9825    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -3.1743    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.9659   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.7253   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    2.4018    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.4864    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.7215    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.2691    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.0370   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.4569   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -2.4213    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.3106   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.8306   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.2964    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.6018    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.2440    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.4386   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864   -0.3483   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.9252    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    2.1265   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.5010    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6556    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.0772   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  9  3  1  0
 22 12  1  0
 13  8  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  6
M  END

      
  Mrv1652305221819062D          

 25 28  0  0  1  0            999 V2000
   10.6456  -15.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -15.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704  -14.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595  -14.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420  -14.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668  -13.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3848  -12.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957  -13.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8137  -12.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8208  -12.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384  -11.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361  -11.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5152  -12.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245  -13.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243  -13.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5172  -14.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993  -14.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884  -14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065  -13.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315  -12.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423  -12.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2351  -13.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492  -12.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2564  -11.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2977  -11.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  6  0  0  0
 15 20  1  1  0  0  0
 21 22  1  6  0  0  0
 21 15  1  0  0  0  0
 14 21  1  0  0  0  0
 23 12  1  0  0  0  0
 11 23  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012782

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

> <INCHI_KEY>
BCWZIZLVBYHFES-PYEWSWHRSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.088785322106204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692236649462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.337683878037284

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883954578812724

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012782
     RDKit          3D
4-Methoxy-17beta-estradiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.0790    2.0587   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.3719    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.1990    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -1.0584    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.1269    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -2.1967    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -2.0993   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.8651   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.2561    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    1.5705   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.5553    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.3377    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1819   -0.5973   -0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6439   -1.8262   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.4306   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -0.5528   -0.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8645   -1.2113    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.0708   -0.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0272   -0.7781   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.2570    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.5933    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.7082   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7403    2.7847    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    2.5636   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    1.2955   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -1.9825    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -3.1743    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.9659   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.7253   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    2.4018    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.4864    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.7215    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.2691    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.0370   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.4569   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -2.4213    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.3106   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.8306   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.2964    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.6018    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.2440    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.4386   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864   -0.3483   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.9252    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    2.1265   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.5010    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6556    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.0772   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  9  3  1  0
 22 12  1  0
 13  8  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  6
M  END

HEADER    PROTEIN                                 22-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-18         0                                  
HETATM    1  C   UNK     0      19.872 -29.521   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      21.212 -28.763   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.225 -27.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.898 -26.442   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.558 -27.200   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.911 -24.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.252 -24.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.579 -24.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.919 -24.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.932 -22.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.272 -21.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.067 -22.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.962 -23.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.046 -24.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.245 -24.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.232 -26.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.892 -27.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.565 -26.465   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      23.905 -25.706   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      25.259 -23.409   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      26.586 -24.189   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      26.572 -25.729   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      26.599 -22.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.612 -21.111   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.556 -20.727   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   15   19                                             
CONECT   10    9   11                                                       
CONECT   11   10   23                                                       
CONECT   12   13   23   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   21                                                       
CONECT   15    9   16   20   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    3    8   17                                                  
CONECT   19    9                                                            
CONECT   20   15                                                            
CONECT   21   22   15   14   23                                             
CONECT   22   21                                                            
CONECT   23   12   11   21   24                                             
CONECT   24   23                                                            
CONECT   25   12                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0012782
HETATM    1  C1  UNL     1       5.079   2.059  -0.336  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.344   1.372   0.664  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.647   0.199   0.405  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.218  -1.058   0.535  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.540  -1.127   0.941  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.460  -2.197   0.258  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.133  -2.099  -0.148  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.570  -0.865  -0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.345   0.256   0.005  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.669   1.571  -0.155  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.363   1.555   0.567  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.469   0.338   0.336  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.182  -0.597  -0.695  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.644  -1.826  -0.857  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.013  -1.431  -1.367  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.654  -0.553  -0.351  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.865  -1.211   0.977  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.949   0.071  -0.790  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.027  -0.778  -0.709  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.058   1.257   0.142  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.639   1.593   0.583  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.786   0.708  -0.235  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.740   2.785   0.146  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.354   2.564  -1.036  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.683   1.296  -0.870  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.041  -1.982   1.064  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.905  -3.174   0.359  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.532  -2.966  -0.366  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.538   1.725  -1.245  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.280   2.402   0.244  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.200   2.486   0.264  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.586   1.722   1.656  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.534  -0.269   1.267  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.175  -0.037  -1.653  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.138  -2.457  -1.645  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.676  -2.421   0.060  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.628  -2.311  -1.640  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.849  -0.831  -2.287  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.967  -1.296   1.205  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.464  -0.602   1.836  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.488  -2.244   0.980  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.796   0.439  -1.845  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.786  -0.348  -1.165  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.610   0.925   1.046  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.545   2.126  -0.343  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.510   1.501   1.663  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.442   2.656   0.273  1.00  0.00           H  
HETATM   48  H26 UNL     1      -1.646   1.077  -1.258  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   26
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   13
CONECT    9   10
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   22   33
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   18   22
CONECT   17   39   40   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   48
END

HMDB0012782
     RDKit          3D
4-Methoxy-17beta-estradiol
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.0790    2.0587   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.3719    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.1990    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -1.0584    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -1.1269    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -2.1967    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -2.0993   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.8651   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.2561    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    1.5705   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.5553    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.3377    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1819   -0.5973   -0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6439   -1.8262   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.4306   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -0.5528   -0.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8645   -1.2113    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.0708   -0.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0272   -0.7781   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.2570    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.5933    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.7082   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7403    2.7847    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    2.5636   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    1.2955   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -1.9825    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -3.1743    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.9659   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.7253   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    2.4018    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.4864    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.7215    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.2691    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.0370   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.4569   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -2.4213    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.3106   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.8306   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.2964    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.6018    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.2440    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.4386   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864   -0.3483   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    0.9252    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    2.1265   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.5010    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6556    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.0772   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  9  3  1  0
 22 12  1  0
 13  8  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17beta)-4-Methoxyestra-1,3,5(10)-triene-3,17-diol	ChEBI
4-MeOE2	ChEBI
4-Methoxy-3,17beta-dihydroxy-1,3,5[10]-estratriene	ChEBI
4-Methoxyestradiol	ChEBI
4-Methoxyestradiol-17beta	ChEBI
(17b)-4-Methoxyestra-1,3,5(10)-triene-3,17-diol	Generator
(17Β)-4-methoxyestra-1,3,5(10)-triene-3,17-diol	Generator
4-Methoxy-3,17b-dihydroxy-1,3,5[10]-estratriene	Generator
4-Methoxy-3,17β-dihydroxy-1,3,5[10]-estratriene	Generator
4-Methoxyestradiol-17b	Generator
4-Methoxyestradiol-17β	Generator
4-Methoxy-17b-estradiol	Generator
4-Methoxy-17β-estradiol	Generator
3,17beta-Dihydroxy-4-methoxy-1,3,5[10]-estratriene	HMDB
3,4,17beta-Trihydroxy-1,3,5[10]-estratriene 4-methyl ether	HMDB
4-Methoxy-1,3,5[10]-estratriene-3,17beta-diol	HMDB
4-Methoxyestradiol-17 beta	HMDB
4-ME2	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.414

Monoisotopic Molecular Weight

302.188194697

IUPAC Name

(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

Traditional Name

(1S,10R,11S,14S,15S)-6-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

CAS Registry Number

26788-23-8

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

InChI Key

BCWZIZLVBYHFES-PYEWSWHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
Phenanthrene
Tetralin
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Secondary alcohol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012782)
Membrane (HMDB: HMDB0012782)

Source

Exogenous

Exogenous (HMDB: HMDB0012782)

Endogenous

Endogenous (HMDB: HMDB0012782)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.01 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.37 m³·mol⁻¹	ChemAxon
Polarizability	35.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	210.386	30932474
DeepCCS	[M+Na]+	185.05	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.05 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9371 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2341.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	306.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	697.6 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	637.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1231.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	484.2 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	1464.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	289.9 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	40.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-17beta-estradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]	3706.8	Standard polar	33892256
4-Methoxy-17beta-estradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]	2646.5	Standard non polar	33892256
4-Methoxy-17beta-estradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(OC)=C3CC[C@@]21[H]	2767.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-17beta-estradiol,1TMS,isomer #1	COC1=C(O)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	2725.2	Semi standard non polar	33892256
4-Methoxy-17beta-estradiol,1TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	2720.9	Semi standard non polar	33892256
4-Methoxy-17beta-estradiol,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	2715.6	Semi standard non polar	33892256
4-Methoxy-17beta-estradiol,1TBDMS,isomer #1	COC1=C(O)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3006.2	Semi standard non polar	33892256
4-Methoxy-17beta-estradiol,1TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	2997.3	Semi standard non polar	33892256
4-Methoxy-17beta-estradiol,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3188.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-17beta-estradiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 10V, Positive-QTOF	splash10-0f79-0097000000-571b294f162709cb964d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 20V, Positive-QTOF	splash10-0f79-0692000000-65b75c1a518e2e6a402b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 40V, Positive-QTOF	splash10-000l-5590000000-885e6b66b6f87173aa71	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 10V, Negative-QTOF	splash10-0udi-0019000000-2e5aedfaa3bc522112af	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 20V, Negative-QTOF	splash10-0udi-0069000000-2106698fbc9b5342a9b1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 40V, Negative-QTOF	splash10-0a73-1090000000-d629405cab5cc07c6d48	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 10V, Positive-QTOF	splash10-0udi-0029000000-3f80ac8b07ab8f4dd0ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 20V, Positive-QTOF	splash10-0zg0-0983000000-0faf51d5791a2d67d37a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 40V, Positive-QTOF	splash10-0a70-1920000000-906d2e9b3ff38c06aca3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 10V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 20V, Negative-QTOF	splash10-0udi-0019000000-08de12b7155407976f40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-17beta-estradiol 40V, Negative-QTOF	splash10-0gb9-0090000000-39ecefcaad2cacbbe957	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029173

KNApSAcK ID

Not Available

Chemspider ID

61848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68578

PDB ID

Not Available

ChEBI ID

136975

Food Biomarker Ontology

Not Available

VMH ID

CE2186

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Methoxy-17beta-estradiol (HMDB0012782)

MOL for HMDB0012782 (4-Methoxy-17beta-estradiol)

3D MOL for HMDB0012782 (4-Methoxy-17beta-estradiol)

3D SDF for HMDB0012782 (4-Methoxy-17beta-estradiol)

3D-SDF for HMDB0012782 (4-Methoxy-17beta-estradiol)

PDB for HMDB0012782 (4-Methoxy-17beta-estradiol)

3D PDB for HMDB0012782 (4-Methoxy-17beta-estradiol)

SMILES for HMDB0012782 (4-Methoxy-17beta-estradiol)

INCHI for HMDB0012782 (4-Methoxy-17beta-estradiol)

Structure for HMDB0012782 (4-Methoxy-17beta-estradiol)

3D Structure for HMDB0012782 (4-Methoxy-17beta-estradiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra