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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:40 UTC

Update Date

2021-09-14 15:25:43 UTC

HMDB ID

HMDB0061128

Secondary Accession Numbers

HMDB61128

Metabolite Identification

Common Name

5-Hydroxy, 6-methoxy duloxetine sulfate

Description

5-Hydroxy, 6-methoxy duloxetine sulfate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 5-Hydroxy, 6-methoxy duloxetine sulfate is a very strong basic compound (based on its pKa). 5-Hydroxy, 6-methoxy duloxetine sulfate is a metabolite of duloxetine. Duloxetine (sold under the brand names Cymbalta, Ariclaim, Xeristar, Yentreve, Duzela) is a serotonin-norepinephrine reuptake inhibitor (SNRI) manufactured and marketed by Eli Lilly. It is effective for major depressive disorder and generalized anxiety disorder (GAD).

Structure

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

  Mrv0541 07221312492D          

 29 31  0  0  0  0            999 V2000
   -2.3277   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -3.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -4.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -1.6795    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

HMDB0061128
     RDKit          3D
5-Hydroxy, 6-methoxy duloxetine sulfate
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2429    2.2117    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.0775    2.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3038    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.0296   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.1549   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.1347   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.2456   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.9769   -2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.3041   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9067   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.1581   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2334   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.1157   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.5493   -0.1933 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0328    1.5323    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.6877   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    2.8930   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -0.9678    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.4015    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -2.1521    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.3041    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8955    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.1557   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.1000   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.3674   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -2.6249   -2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -3.0570   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -2.1464   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.8500    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.9485    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    2.8386    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    0.4375    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.5804    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.0736    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.2735   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    1.9769    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.7307   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    1.2883   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.8900   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.1527   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    3.6782   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -2.2827    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.1704    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.6505    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -1.8759    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.1475    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -0.7363   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -3.1225   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0317   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23  7  1  0
 28 24  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

  Mrv0541 07221312492D          

 29 31  0  0  0  0            999 V2000
   -2.3277   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -3.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -4.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -1.6795    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061128

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
BIOIJFFUDCEYJH-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.908937969286505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1901230133981118

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1090487961278166

> <JCHEM_PKA_STRONGEST_BASIC>
9.661807305965429

> <JCHEM_POLAR_SURFACE_AREA>
107.23

> <JCHEM_REFRACTIVITY>
101.67080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061128
     RDKit          3D
5-Hydroxy, 6-methoxy duloxetine sulfate
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2429    2.2117    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.0775    2.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3038    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.0296   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.1549   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.1347   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.2456   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.9769   -2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.3041   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9067   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.1581   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2334   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.1157   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.5493   -0.1933 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0328    1.5323    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.6877   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    2.8930   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -0.9678    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.4015    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -2.1521    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.3041    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8955    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.1557   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.1000   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.3674   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -2.6249   -2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -3.0570   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -2.1464   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.8500    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.9485    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    2.8386    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    0.4375    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.5804    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.0736    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.2735   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    1.9769    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.7307   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    1.2883   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.8900   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.1527   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    3.6782   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -2.2827    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.1704    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.6505    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -1.8759    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.1475    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -0.7363   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -3.1225   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0317   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23  7  1  0
 28 24  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -4.345  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.679  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.679  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.345  -3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.011  -3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.011  -1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.678  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.678  -3.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.344  -3.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.344  -1.595   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.990  -3.905   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.678  -5.445   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -3.011  -6.215   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -2.613  -7.703   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.345  -5.445   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.345  -6.985   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.345   0.715   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.011   1.485   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -3.011   3.025   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -1.678   0.715   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.344   1.485   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.990   0.715   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.323   1.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.499   1.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.051   3.321   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.589   3.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.987   1.753   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.696   0.914   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.323  -3.135   0.000  0.00  0.00           C+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9   29                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   24   27                                                       
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0061128
HETATM    1  C1  UNL     1      -3.243   2.212   2.654  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.968   1.078   2.170  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.297   0.304   1.169  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.147   1.030  -0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.419   0.155  -1.146  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.172  -0.135  -0.608  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.027   0.246  -1.132  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.169   0.977  -2.276  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.460   1.304  -2.710  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.572   0.907  -2.014  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.450   0.158  -0.842  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.574  -0.233  -0.153  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.814   0.116  -0.624  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.622   1.549  -0.193  1.00  0.00           S  
HETATM   15  O3  UNL     1       6.033   1.532   1.251  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.851   1.688  -1.044  1.00  0.00           O  
HETATM   17  O5  UNL     1       4.641   2.893  -0.426  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.422  -0.968   0.996  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.500  -1.401   1.749  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.296  -2.152   2.920  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.135  -1.304   1.444  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.031  -0.896   0.729  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.177  -0.156  -0.428  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.214  -1.100  -1.397  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.957  -1.367  -2.528  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.541  -2.625  -2.383  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.111  -3.057  -1.148  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.352  -2.146  -0.623  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.983   2.850   3.219  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.452   1.949   3.394  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.828   2.839   1.867  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.234   0.438   2.961  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.973  -0.580   0.972  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.306  -0.074   1.480  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.176   1.274  -0.525  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.602   1.977   0.041  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.395   0.731  -2.091  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.693   1.288  -2.820  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.547   1.890  -3.626  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.574   1.153  -2.341  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.118   3.678  -0.053  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.283  -2.283   3.415  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.887  -3.170   2.655  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.557  -1.651   3.596  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.963  -1.876   2.334  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.035  -1.147   1.063  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.089  -0.736  -3.401  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.180  -3.123  -3.091  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.407  -4.032  -0.743  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   24   37
CONECT    6    7
CONECT    7    8    8   23
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   12   23
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   41
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   24   25   25   28
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   49
END

HMDB0061128
     RDKit          3D
5-Hydroxy, 6-methoxy duloxetine sulfate
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2429    2.2117    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.0775    2.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3038    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.0296   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.1549   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.1347   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.2456   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.9769   -2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.3041   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.9067   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.1581   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2334   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.1157   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.5493   -0.1933 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0328    1.5323    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.6877   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    2.8930   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -0.9678    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.4015    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -2.1521    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.3041    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8955    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.1557   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.1000   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.3674   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -2.6249   -2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -3.0570   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -2.1464   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.8500    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.9485    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    2.8386    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    0.4375    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.5804    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.0736    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    1.2735   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    1.9769    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.7307   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    1.2883   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.8900   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.1527   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    3.6782   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -2.2827    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.1704    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.6505    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -1.8759    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.1475    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -0.7363   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -3.1225   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -4.0317   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23  7  1  0
 28 24  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy, 6-methoxy duloxetine sulfuric acid	Generator
5-Hydroxy, 6-methoxy duloxetine sulphate	Generator
5-Hydroxy, 6-methoxy duloxetine sulphuric acid	Generator

Chemical Formula

C₁₉H₂₁NO₇S

Average Molecular Weight

407.438

Monoisotopic Molecular Weight

407.103872721

IUPAC Name

{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

Traditional Name

{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1

InChI Identifier

InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)

InChI Key

BIOIJFFUDCEYJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Arylsulfate
Anisole
Alkyl aryl ether
Aralkylamine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Furan
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary amine
Ether
Secondary aliphatic amine
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061128)

Organ

Liver (HMDB: HMDB0061128)
Kidney (HMDB: HMDB0061128)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061128)

Cellular substructure

Cytoplasm (HMDB: HMDB0061128)

Source

Endogenous

Endogenous (HMDB: HMDB0061128)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.19	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.67 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.069	31661259
DarkChem	[M-H]-	193.866	31661259
DeepCCS	[M+H]+	190.948	30932474
DeepCCS	[M-H]-	188.575	30932474
DeepCCS	[M-2H]-	223.026	30932474
DeepCCS	[M+Na]+	198.599	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy, 6-methoxy duloxetine sulfate	[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1	5118.8	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate	[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1	3129.8	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate	[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1	3062.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=CC=C12)C1=CC=CO1	3176.7	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=CC=C12)C1=CC=CO1	3251.3	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=CC=C12)C1=CC=CO1	4636.5	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	3322.5	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	3276.9	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	4862.4	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	3300.2	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	3429.3	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C	4400.7	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=CC=C12)C1=CC=CO1	3424.9	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=CC=C12)C1=CC=CO1	3520.2	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #1	CNCCC(OC1=CC=CC2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=CC=C12)C1=CC=CO1	4549.2	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	3572.0	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	3473.6	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,1TBDMS,isomer #2	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O	4846.2	Standard polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TBDMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3778.5	Semi standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TBDMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3932.7	Standard non polar	33892256
5-Hydroxy, 6-methoxy duloxetine sulfate,2TBDMS,isomer #1	COC1=CC=C2C(OC(CCN(C)[Si](C)(C)C(C)(C)C)C3=CC=CO3)=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4385.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9244000000-3a8189114436a01b64b3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 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 - 5-Hydroxy, 6-methoxy duloxetine sulfate 10V, Positive-QTOF	splash10-0a6r-0018900000-2a704673c8bd5869039e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 20V, Positive-QTOF	splash10-054o-7139100000-6e45dcc73dc24e0983a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 40V, Positive-QTOF	splash10-0fdo-9761000000-59b9cce8c9fd35006728	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 10V, Negative-QTOF	splash10-0a4i-0011900000-32cf5d6c4902a297cf6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 20V, Negative-QTOF	splash10-07fr-2139100000-d2dcb71304d884985276	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 40V, Negative-QTOF	splash10-000i-6961000000-74803fa1d42182603315	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 10V, Positive-QTOF	splash10-0abi-4646900000-b17cdd4ea9a32d494fe9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 20V, Positive-QTOF	splash10-004v-1975000000-7ca10a586c25a7f838d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 40V, Positive-QTOF	splash10-0abl-5931100000-848dd77ebae95bac392f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 10V, Negative-QTOF	splash10-0aor-0080900000-59a483f5a71ba288400b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 20V, Negative-QTOF	splash10-014i-9151100000-4ec968f829816c620ac4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy, 6-methoxy duloxetine sulfate 40V, Negative-QTOF	splash10-014j-9341100000-fea3dde7dee41b896a96	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770039

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Hydroxy, 6-methoxy duloxetine sulfate (HMDB0061128)

MOL for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

3D MOL for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

3D SDF for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

3D-SDF for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

PDB for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

3D PDB for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

SMILES for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

INCHI for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

Structure for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

3D Structure for HMDB0061128 (5-Hydroxy, 6-methoxy duloxetine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra