NP-MRD: Showing NP-Card for 2-Methoxyestradiol-3-methylether (NP0086557)

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Record Information

Version

2.0

Created at

2022-05-11 16:24:21 UTC

Updated at

2022-05-11 16:24:21 UTC

NP-MRD ID

NP0086557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Methoxyestradiol-3-methylether

Description

2-Octenedioic acid, also known as 2-octenedioate, 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. 2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705 , 2614263 ). 2-Octenedioic acid is a weakly acidic compound (based on its pKa). Outside of the human body, 2-Octenedioic acid has been detected, but not quantified in, milk (cow). This could make 2-octenedioic acid a potential biomarker for the consumption of these foods. 2-Octenedioic acid, with regard to humans, has been linked to the inborn metabolic disorder medium chain acyl-coa dehydrogenase deficiency.

Structure

MOL 3D MOL SDF 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

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8087   -1.9136    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994   -0.9485    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.5828    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.1687    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.8135    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.1309    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.7051   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.3624   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.9505   -1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.9296   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.5450   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5824    0.4740   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.0459   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.3618   -0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0944   -1.0792   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.0570   -0.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2020    0.5392   -1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    0.7923    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.0305    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.4860    0.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9863   -0.2682    0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3611   -0.5621    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.4851    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -2.8104    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -1.4389    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -2.2414    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.9079    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    1.4569   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.5021   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.7774   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    2.2179   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    1.6126    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.0848   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.5650   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.8457   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    2.1308   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -1.4195   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1845   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.7849   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    2.1400   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.3264   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.7725    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.2258    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.3104    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.0306    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    1.5679    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.2509    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -1.1119    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.3607    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.8189    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -2.3559    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  6
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
  6  5  2  0
  5 23  1  0
 23 22  1  0
 22 21  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  8  7  2  0
 14 20  1  0
 21 11  1  0
 21 20  1  0
  7  6  1  0
 20 46  1  1
 19 44  1  0
 19 45  1  0
 18 42  1  0
 18 43  1  0
 16 40  1  1
 17 41  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 13 35  1  0
 13 36  1  0
 12 33  1  0
 12 34  1  0
 11 32  1  1
 23 50  1  0
 23 51  1  0
 22 48  1  0
 22 49  1  0
 21 47  1  6
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
  7 28  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>
NP0086557

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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 Mass

316.4345 Da

Monoisotopic Mass

316.20384 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0000341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Methoxyestradiol-3-methylether (NP0086557)

MOL for NP0086557 (2-Methoxyestradiol-3-methylether)

3D MOL for NP0086557 (2-Methoxyestradiol-3-methylether)

3D SDF for NP0086557 (2-Methoxyestradiol-3-methylether)

3D-SDF for NP0086557 (2-Methoxyestradiol-3-methylether)

PDB for NP0086557 (2-Methoxyestradiol-3-methylether)

3D PDB for NP0086557 (2-Methoxyestradiol-3-methylether)

SMILES for NP0086557 (2-Methoxyestradiol-3-methylether)

INCHI for NP0086557 (2-Methoxyestradiol-3-methylether)

Structure for NP0086557 (2-Methoxyestradiol-3-methylether)

3D Structure for NP0086557 (2-Methoxyestradiol-3-methylether)