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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:00 UTC

HMDB ID

HMDB0000344

Secondary Accession Numbers

HMDB00344

Metabolite Identification

Common Name

2-Methoxyestradiol-3-methylether

Description

Generally refers to the 17-beta-isomer of estradiol, an aromatized C18 steroid with hydroxyl group at 3-beta- and 17-beta-position. estradiol-17-beta is the most potent form of mammalian estrogenic steroids. In humans, it is produced primarily by the cyclic ovaries and the placenta. It is also produced by the adipose tissue of men and postmenopausal women. The 17-alpha-isomer of estradiol binds weakly to estrogen receptors (receptors, estrogen) and exhibits little estrogenic activity in estrogen-responsive tissues. Various isomers can be synthesized.

Structure

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


  Mrv0541 02231218282D          

 26 29  0  0  1  0            999 V2000
   13.8568  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2858  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -10.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2137  -10.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2137   -8.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4291   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2858  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4686   -8.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424  -11.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1423  -12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -9.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4291  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 20 21  1  0  0  0  0
  1 20  1  0  0  0  0
 22 23  1  0  0  0  0
  2 22  1  0  0  0  0
 17 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END

HMDB0000344
     RDKit          3D
2-Methoxyestradiol-3-methylether
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.2829   -4.3377   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.1732   -2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2692   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -2.4561   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -1.5472    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.4124   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.2184   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.1324   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.9450   -3.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2263   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.5953   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7516    0.9965   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    2.0839   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.6291    0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972    0.4717    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    2.7076    1.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3338    2.9262    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    2.1202    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.1042    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.2832    1.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5691    0.1058    1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087   -0.4908    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.8281    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -4.8061   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -5.0607   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -4.0654   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -3.3391    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.6460   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.1438   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3145   -4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.2817   -5.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.5230    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.3649   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.0921   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    2.9568   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    2.3713   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.8391    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.3171    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.0827   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.6126    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.5974    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    1.6799    2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    2.9485    3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.0902    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3775    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    2.1505    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7132    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.1687    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.5962    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.3012    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -2.4816    1.3436 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv0541 02231218282D          

 26 29  0  0  1  0            999 V2000
   13.8568  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2858  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -11.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147  -10.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2137  -10.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2137   -8.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4291   -9.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4291   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -9.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2858  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4686   -8.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424  -11.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1423  -12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -9.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4291  -10.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 20 21  1  0  0  0  0
  1 20  1  0  0  0  0
 22 23  1  0  0  0  0
  2 22  1  0  0  0  0
 17 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000344

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
AVCFXYYRWRZONV-BKRJIHRRSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37010614160621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7337241186666668

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839109566481017

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
90.85019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000344
     RDKit          3D
2-Methoxyestradiol-3-methylether
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.2829   -4.3377   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.1732   -2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2692   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -2.4561   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -1.5472    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.4124   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.2184   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.1324   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.9450   -3.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2263   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.5953   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7516    0.9965   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    2.0839   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.6291    0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972    0.4717    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    2.7076    1.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3338    2.9262    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    2.1202    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.1042    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.2832    1.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5691    0.1058    1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087   -0.4908    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.8281    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -4.8061   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -5.0607   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -4.0654   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -3.3391    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.6460   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.1438   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3145   -4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.2817   -5.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.5230    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.3649   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.0921   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    2.9568   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    2.3713   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.8391    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.3171    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.0827   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.6126    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.5974    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    1.6799    2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    2.9485    3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.0902    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3775    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    2.1505    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7132    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.1687    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.5962    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.3012    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -2.4816    1.3436 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      25.866 -20.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.866 -19.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.200 -18.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.200 -21.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.533 -20.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.867 -21.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.201 -20.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.201 -19.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.534 -18.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.999 -19.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.904 -17.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.999 -16.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.534 -17.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.534 -15.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.201 -16.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.867 -17.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.867 -18.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.533 -19.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.475 -15.069   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.532 -21.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.532 -23.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.532 -18.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.532 -17.010   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      29.867 -20.090   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      31.201 -17.780   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      32.534 -20.090   0.000  0.00  0.00           H+0
CONECT    1    2    4   20                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2   18                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   25                                             
CONECT    9    8   10   13   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18   24                                             
CONECT   18   17    3    5                                                  
CONECT   19   12                                                            
CONECT   20   21    1                                                       
CONECT   21   20                                                            
CONECT   22   23    2                                                       
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0000344
HETATM    1  C1  UNL     1       4.283  -4.338  -1.275  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.982  -3.173  -2.021  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.058  -2.269  -1.515  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.411  -2.456  -0.303  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.493  -1.547   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.200  -0.412  -0.537  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.838  -0.218  -1.744  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.764  -1.132  -2.242  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.411  -0.945  -3.456  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.098   0.226  -4.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.241   0.595  -0.086  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.752   0.997  -1.145  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.650   2.084  -0.644  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.375   1.629   0.576  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.297   0.472   0.342  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.118   2.708   1.304  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.334   2.926   0.698  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.245   2.120   2.698  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.121   1.104   2.841  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.307   1.283   1.624  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.569   0.106   1.124  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.409  -0.491   2.085  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.839  -1.828   1.512  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.239  -4.806  -1.634  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.450  -5.061  -1.276  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.483  -4.065  -0.211  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.637  -3.339   0.267  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.663   0.646  -2.374  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.395   1.144  -3.617  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.011   0.315  -4.382  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.653   0.282  -5.143  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.746   1.523   0.254  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.219   1.365  -2.059  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.292   0.092  -1.453  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.026   2.957  -0.365  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.373   2.371  -1.442  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.364   0.839   0.399  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.227  -0.317   1.130  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.178   0.083  -0.679  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.461   3.613   1.306  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.097   2.597   1.220  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.239   1.680   2.870  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.086   2.948   3.421  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.487   0.090   3.017  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.483   1.378   3.731  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.628   2.150   1.694  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.206  -0.713   0.737  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.317   0.169   2.084  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.007  -0.596   3.112  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.550  -2.301   2.214  1.00  0.00           H  
HETATM   51  H28 UNL     1      -0.044  -2.482   1.344  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   23
CONECT    6    7   11
CONECT    7    8    8   28
CONECT    8    9
CONECT    9   10
CONECT   10   29   30   31
CONECT   11   12   21   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   16   20
CONECT   15   37   38   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   46
CONECT   21   22   47
CONECT   22   23   48   49
CONECT   23   50   51
END

HMDB0000344
     RDKit          3D
2-Methoxyestradiol-3-methylether
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.2829   -4.3377   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.1732   -2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -2.2692   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -2.4561   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -1.5472    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.4124   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.2184   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.1324   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.9450   -3.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.2263   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.5953   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7516    0.9965   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    2.0839   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.6291    0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972    0.4717    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    2.7076    1.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3338    2.9262    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    2.1202    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.1042    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    1.2832    1.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5691    0.1058    1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087   -0.4908    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.8281    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -4.8061   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -5.0607   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -4.0654   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -3.3391    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.6460   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.1438   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3145   -4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    0.2817   -5.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.5230    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.3649   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.0921   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    2.9568   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    2.3713   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.8391    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.3171    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.0827   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.6126    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.5974    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    1.6799    2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    2.9485    3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.0902    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.3775    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    2.1505    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7132    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.1687    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.5962    3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -2.3012    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -2.4816    1.3436 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 21 11  1  0
 23  5  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  1
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  1
 21 47  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Octenedioate	Generator
1-Hexene-1,6-dicarboxylate	HMDB
1-Hexene-1,6-dicarboxylic acid	HMDB
(2E)-Oct-2-enedioate	HMDB
(17b)-2,3-Dimethoxy-estra-1,3,5(10)-trien-17-ol	HMDB
2,3-Dimethoxy-estra-1,3,5(10)-trien-17b-ol	HMDB
2-Hydroxy-17b-estradiol 2,3-dimethyl ether	HMDB
2-Hydroxyestradiol 2,3-dimethyl ether	HMDB
2-Methoxy-17b-estradiol 3-methyl ether	HMDB
2-Methoxyestradiol-3-O-methyl ether	HMDB

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.4345

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

Traditional Name

(1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

CAS Registry Number

5976-67-0

SMILES

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

InChI Identifier

InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

InChI Key

AVCFXYYRWRZONV-BKRJIHRRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0000344)
Cell membrane (HMDB: HMDB0000344)

Biofluid or Excreta

Urine (HMDB: HMDB0000344)

Tissue substructure

Hepatic tissue (HMDB: HMDB0000344)

Cellular substructure

Extracellular (HMDB: HMDB0000344)
Membrane (HMDB: HMDB0000344)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000344)

Source

Endogenous

Endogenous (HMDB: HMDB0000344)

Animal

Animal (HMDB: HMDB0000344)

Exogenous

Food

Food (HMDB: HMDB0000344)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0000344)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0000344)

Cellular process

Cell signaling (HMDB: HMDB0000344)

System process

Reproduction (HMDB: HMDB0000344)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0000344)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000344)

Molecular messenger

Hormone (HMDB: HMDB0000344)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000344)

Emulsifier (HMDB: HMDB0000344)

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	0.0012 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.73	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.85 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.862	31661259
DarkChem	[M-H]-	177.357	31661259
AllCCS	[M+H]+	179.56	32859911
AllCCS	[M-H]-	184.47	32859911
DeepCCS	[M-2H]-	222.118	30932474
DeepCCS	[M+Na]+	196.996	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyestradiol-3-methylether	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(OC)=C3	3397.8	Standard polar	33892256
2-Methoxyestradiol-3-methylether	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(OC)=C3	2580.5	Standard non polar	33892256
2-Methoxyestradiol-3-methylether	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(OC)=C3	2792.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyestradiol-3-methylether,1TMS,isomer #1	COC1=CC2=C(C=C1OC)[C@H]1CC[C@]3(C)[C@@H](O[Si](C)(C)C)CC[C@H]3[C@@H]1CC2	2768.2	Semi standard non polar	33892256
2-Methoxyestradiol-3-methylether,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)[C@H]1CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@@H]1CC2	3048.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyestradiol-3-methylether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-1191000000-740c2dcf1c7f466e1fef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyestradiol-3-methylether GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5469000000-bf4c515d54cf43fd866f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyestradiol-3-methylether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyestradiol-3-methylether GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 10V, Positive-QTOF	splash10-00kb-0097000000-ebdac776b10955914131	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 20V, Positive-QTOF	splash10-014j-0592000000-51bdebfda96665596641	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 40V, Positive-QTOF	splash10-00ll-2390000000-02aeeff3da4ec74dea15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 10V, Negative-QTOF	splash10-014i-0029000000-73f255b733327676cfe9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 20V, Negative-QTOF	splash10-014j-0089000000-261eec7c1edc0d5fc4ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 40V, Negative-QTOF	splash10-05bf-0090000000-a0e5e6c700d1498b8e96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 10V, Negative-QTOF	splash10-014i-0009000000-d337ec43015bf5d00be6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 20V, Negative-QTOF	splash10-014i-0019000000-d349dbc3bf02cfbfe31a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 40V, Negative-QTOF	splash10-01e9-0090000000-59b0f6213d6887844058	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 10V, Positive-QTOF	splash10-014i-0029000000-dee917e66154967261fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 20V, Positive-QTOF	splash10-014m-0494000000-02411aa674b467158464	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyestradiol-3-methylether 40V, Positive-QTOF	splash10-0a6v-3890000000-696ee37bbc26f1ce2daf	2021-09-23	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

FDB021965

KNApSAcK ID

Not Available

Chemspider ID

4800646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5330

PubChem Compound

6079438

PDB ID

Not Available

ChEBI ID

89192

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Rao, P. Narashimha; Axelrod, Leonard R. 2-Hydroxyestrogens. II. Synthesis of 2,3-dihydroxyestra-1,3,5(10)-trien-17-one and estra-1,3,5(10)-triene-2,3,16a,17b-tetraol. Journal of the Chemical Society (1961), 4769-73.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Methoxyestradiol-3-methylether (HMDB0000344)

MOL for HMDB0000344 (2-Methoxyestradiol-3-methylether)

3D MOL for HMDB0000344 (2-Methoxyestradiol-3-methylether)

3D SDF for HMDB0000344 (2-Methoxyestradiol-3-methylether)

3D-SDF for HMDB0000344 (2-Methoxyestradiol-3-methylether)

PDB for HMDB0000344 (2-Methoxyestradiol-3-methylether)

3D PDB for HMDB0000344 (2-Methoxyestradiol-3-methylether)

SMILES for HMDB0000344 (2-Methoxyestradiol-3-methylether)

INCHI for HMDB0000344 (2-Methoxyestradiol-3-methylether)

Structure for HMDB0000344 (2-Methoxyestradiol-3-methylether)

3D Structure for HMDB0000344 (2-Methoxyestradiol-3-methylether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra