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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:20 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0061170

Secondary Accession Numbers

HMDB61170

Metabolite Identification

Common Name

Norfluoxetine glucuronide

Description

Norfluoxetine glucuronide is a metabolite of fluoxetine. Fluoxetine (also known by the tradenames Prozac, Sarafem, Fontex, among others) is an antidepressant of the selective serotonin reuptake inhibitor (SSRI) class. Fluoxetine was first documented in 1974 by scientists from Eli Lilly and Company. It was presented to the U.S. Food and Drug Administration in February 1977, with Eli Lilly receiving final approval to market the drug in December 1987. Fluoxetine went off-patent in August 2001 (Wikipedia).

Structure

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

            
  Mrv1652305101800592D          

 33 35  0  0  0  0            999 V2000
    4.3974    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6499    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6499    1.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22  5  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 24  1  0  0  0  0
 25 28  1  6  0  0  0
 27 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END

HMDB0061170
     RDKit          3D
Norfluoxetine glucuronide
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.0745   -1.9095    5.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.1439    6.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -0.8620    7.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.4972    5.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -0.9094    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.7894    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2844   -1.1914    1.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.3408    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.7470   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.9312   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.5619   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.2986   -3.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2660   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.0945   -5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.9986   -6.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -0.8382   -7.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3315   -7.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -1.9167   -8.2003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -0.6323   -8.6403 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -2.0612   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -2.1932   -4.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.4543   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.4702   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.7928   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    3.1610   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    2.1691   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.8221   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.5947    3.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6117    0.5706    3.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.5413    3.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6355    1.8866    3.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.9978    5.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5501    1.4363    6.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -0.1946    7.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9087    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.5191    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -0.6088    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4231    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.1001    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.1564   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -2.7420   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.8404   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4545   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.7362   -5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.7382   -6.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -3.0313   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.2723   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    3.5928   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    4.2124   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.4021   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0542   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.0337    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.0135    4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.4760    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.2823    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    1.3773    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.3097    6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 21 12  1  0
 27 22  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  1
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  1
 31 55  1  0
 32 56  1  1
 33 57  1  0
M  END

            
  Mrv1652305101800592D          

 33 35  0  0  0  0            999 V2000
    4.3974    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6499    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6499    1.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22  5  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 24  1  0  0  0  0
 25 28  1  6  0  0  0
 27 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061170

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
GXZQMXPRYAFVRG-OJRVOLPLSA-N

> <FORMULA>
C22H24F3NO7

> <MOLECULAR_WEIGHT>
471.429

> <EXACT_MASS>
471.150486606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.31799632114739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.3927075441730255

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.482763356509146

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.990475874930901

> <JCHEM_PKA_STRONGEST_BASIC>
7.562847603935501

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
107.89699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061170
     RDKit          3D
Norfluoxetine glucuronide
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.0745   -1.9095    5.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.1439    6.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -0.8620    7.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.4972    5.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -0.9094    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.7894    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2844   -1.1914    1.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.3408    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.7470   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.9312   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.5619   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.2986   -3.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2660   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.0945   -5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.9986   -6.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -0.8382   -7.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3315   -7.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -1.9167   -8.2003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -0.6323   -8.6403 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -2.0612   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -2.1932   -4.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.4543   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.4702   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.7928   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    3.1610   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    2.1691   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.8221   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.5947    3.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6117    0.5706    3.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.5413    3.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6355    1.8866    3.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.9978    5.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5501    1.4363    6.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -0.1946    7.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9087    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.5191    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -0.6088    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4231    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.1001    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.1564   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -2.7420   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.8404   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4545   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.7362   -5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.7382   -6.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -3.0313   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.2723   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    3.5928   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    4.2124   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.4021   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0542   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.0337    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.0135    4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.4760    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.2823    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    1.3773    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.3097    6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 21 12  1  0
 27 22  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  1
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  1
 31 55  1  0
 32 56  1  1
 33 57  1  0
M  END

HEADER    PROTEIN                                 10-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAY-18         0                                  
HETATM    1  F   UNK     0       8.208   5.005   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0      11.289   5.005   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       9.748   6.545   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       9.748  -1.155   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.414  -1.155   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748  -5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748   3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415  -6.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.080   1.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.747   2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   2.695   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.081   3.465   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.746   3.465   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.081   0.385   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.414   5.005   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.413   2.695   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.746   5.005   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    6   12                                                       
CONECT    5    9   22                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10   11                                                  
CONECT    9    5    7                                                       
CONECT   10    8   13                                                       
CONECT   11    8   14                                                       
CONECT   12    4   15   16                                                  
CONECT   13   10   18                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16   12   20                                                       
CONECT   17   19   20   21                                                  
CONECT   18   13   14                                                       
CONECT   19   15   17                                                       
CONECT   20   16   17                                                       
CONECT   21    1    2    3   17                                             
CONECT   22    5   23   24                                                  
CONECT   23   22   27                                                       
CONECT   24   25   22   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   23   29                                                  
CONECT   28   25                                                            
CONECT   29   27   32   33                                                  
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   29                                                            
CONECT   33   29                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0061170
HETATM    1  O1  UNL     1      -3.075  -1.910   5.666  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.142  -1.144   6.018  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.957  -0.862   7.382  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.199  -0.497   5.106  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.463  -0.909   3.768  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.250  -0.789   3.085  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.284  -1.191   1.724  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.043  -1.341   1.175  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.105  -1.747  -0.230  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.557  -0.931  -1.311  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.787  -1.562  -2.544  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.280  -1.299  -3.769  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.548  -0.266  -4.148  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.007  -0.095  -5.437  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.628  -0.999  -6.424  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.109  -0.838  -7.794  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.884   0.331  -7.850  1.00  0.00           F  
HETATM   18  F2  UNL     1      -1.878  -1.917  -8.200  1.00  0.00           F  
HETATM   19  F3  UNL     1      -0.043  -0.632  -8.640  1.00  0.00           F  
HETATM   20  C12 UNL     1       0.208  -2.061  -6.086  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.642  -2.193  -4.793  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.089   0.454  -1.456  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.345   1.470  -0.855  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.731   2.793  -0.943  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.866   3.161  -1.627  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.609   2.169  -2.222  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.209   0.822  -2.129  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.340   0.595   3.216  1.00  0.00           C  
HETATM   29  O5  UNL     1       1.612   0.571   3.797  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.581   1.541   3.939  1.00  0.00           C  
HETATM   31  O6  UNL     1      -1.636   1.887   3.068  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.205   0.998   5.195  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.550   1.436   6.347  1.00  0.00           O  
HETATM   34  H1  UNL     1      -2.460  -0.195   7.899  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.182  -0.909   5.327  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.432  -1.519   3.677  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.827  -0.609   1.088  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.686  -0.423   1.346  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.573  -2.100   1.850  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.140  -2.156  -0.485  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.517  -2.742  -0.280  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.566  -0.840  -1.233  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.851   0.455  -3.399  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.656   0.736  -5.709  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.469  -2.738  -6.894  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.294  -3.031  -4.565  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.571   1.272  -0.297  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.135   3.593  -0.465  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.153   4.212  -1.679  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.520   2.402  -2.771  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.779   0.054  -2.593  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.475   1.034   2.176  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.553   1.013   4.707  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.004   2.476   4.139  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.393   1.282   3.191  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.258   1.377   5.280  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.946   2.310   6.662  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   32   35
CONECT    5    6
CONECT    6    7   28   36
CONECT    7    8   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   22   42
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   20
CONECT   16   17   18   19
CONECT   20   21   21   45
CONECT   21   46
CONECT   22   23   23   27
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   56
CONECT   33   57
END

HMDB0061170
     RDKit          3D
Norfluoxetine glucuronide
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.0745   -1.9095    5.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.1439    6.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -0.8620    7.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.4972    5.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4629   -0.9094    3.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.7894    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2844   -1.1914    1.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.3408    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.7470   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.9312   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.5619   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.2986   -3.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2660   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.0945   -5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.9986   -6.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -0.8382   -7.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3315   -7.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -1.9167   -8.2003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -0.6323   -8.6403 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -2.0612   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -2.1932   -4.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.4543   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.4702   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.7928   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    3.1610   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    2.1691   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.8221   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.5947    3.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6117    0.5706    3.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.5413    3.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6355    1.8866    3.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.9978    5.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5501    1.4363    6.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -0.1946    7.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9087    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.5191    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -0.6088    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4231    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.1001    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.1564   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -2.7420   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.8404   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4545   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.7362   -5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -2.7382   -6.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -3.0313   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.2723   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    3.5928   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    4.2124   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.4021   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0542   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.0337    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.0135    4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.4760    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.2823    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    1.3773    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.3097    6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 21 12  1  0
 27 22  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  1
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  6
 29 53  1  0
 30 54  1  1
 31 55  1  0
 32 56  1  1
 33 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄F₃NO₇

Average Molecular Weight

471.429

Monoisotopic Molecular Weight

471.150486606

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid

CAS Registry Number

96735-72-7

SMILES

O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,20+/m0/s1

InChI Key

GXZQMXPRYAFVRG-OJRVOLPLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Glycosyl compound
N-glycosyl compound
Trifluoromethylbenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Oxane
Hemiaminal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alkyl fluoride
Organohalogen compound
Organofluoride
Carbonyl group
Organic oxide
Alkyl halide
Alcohol
Amine
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061170)

Organ

Liver (HMDB: HMDB0061170)
Kidney (HMDB: HMDB0061170)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061170)

Cellular substructure

Cytoplasm (HMDB: HMDB0061170)

Source

Endogenous

Endogenous (HMDB: HMDB0061170)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Fluoxetine Action Pathway (PathBank: SMP0000426)

Metabolic pathway

Fluoxetine Metabolism Pathway (PathBank: SMP0000646)

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	0.17 g/L	ALOGPS
logP	1.59	ALOGPS
logP	-0.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	43.32 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
DeepCCS	[M+H]+	200.157	30932474
DeepCCS	[M-H]-	197.761	30932474
DeepCCS	[M-2H]-	230.683	30932474
DeepCCS	[M+Na]+	206.242	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2450.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	532.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	588.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1082.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	578.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1505.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	97.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norfluoxetine glucuronide	O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	4060.7	Standard polar	33892256
Norfluoxetine glucuronide	O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3283.1	Standard non polar	33892256
Norfluoxetine glucuronide	O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3314.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norfluoxetine glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O	3060.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1NCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1	3051.8	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O	3054.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	3060.7	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TMS,isomer #5	C[Si](C)(C)N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3074.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3077.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3097.1	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3074.8	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C	3054.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O	3096.5	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3064.1	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3068.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[Si](C)(C)C	3109.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3078.2	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@H]1O	3094.8	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3096.0	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3130.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C	3088.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3128.2	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3081.0	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3137.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3135.0	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3084.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3141.0	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3132.5	Semi standard non polar	33892256
Norfluoxetine glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3099.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3157.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,4TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3184.2	Semi standard non polar	33892256
Norfluoxetine glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3160.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3161.2	Semi standard non polar	33892256
Norfluoxetine glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3197.1	Semi standard non polar	33892256
Norfluoxetine glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3093.1	Standard non polar	33892256
Norfluoxetine glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3458.5	Standard polar	33892256
Norfluoxetine glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O	3294.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1NCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1	3287.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O	3282.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O	3314.7	Semi standard non polar	33892256
Norfluoxetine glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3326.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3485.7	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3581.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3518.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3454.9	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@@H]1O	3568.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3455.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3504.5	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3574.3	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3510.8	Semi standard non polar	33892256
Norfluoxetine glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3563.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3657.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3786.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3617.1	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3774.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3626.1	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3788.8	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3778.4	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3619.6	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3777.5	Semi standard non polar	33892256
Norfluoxetine glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3790.1	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 - Norfluoxetine glucuronide 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 - Norfluoxetine glucuronide 10V, Positive-QTOF	splash10-00bi-0250900000-7ee49e23a60f25e7f3e0	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Positive-QTOF	splash10-004i-0190200000-a905a14a2450cf5f898f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Positive-QTOF	splash10-00or-5940000000-1642d0c3b0149169479f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 10V, Positive-QTOF	splash10-0fmi-0140900000-8375c6d692e9d41f99a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Positive-QTOF	splash10-0fhi-0795700000-469a62157caa5b9d3c0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Positive-QTOF	splash10-00o0-1942000000-281ad3fe9404e690243f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 10V, Negative-QTOF	splash10-08mi-0401900000-45eaaf2e94cd05fddca6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Negative-QTOF	splash10-03di-2902100000-6dbce658294e0ce7b590	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Negative-QTOF	splash10-03di-2900000000-a99b239aaaf57eda94b8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Fluoxetine Action Pathway		Not Available
Fluoxetine Metabolism Pathway		Not Available

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

57530480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71751199

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 Norfluoxetine glucuronide (HMDB0061170)

MOL for HMDB0061170 (Norfluoxetine glucuronide)

3D MOL for HMDB0061170 (Norfluoxetine glucuronide)

3D SDF for HMDB0061170 (Norfluoxetine glucuronide)

3D-SDF for HMDB0061170 (Norfluoxetine glucuronide)

PDB for HMDB0061170 (Norfluoxetine glucuronide)

3D PDB for HMDB0061170 (Norfluoxetine glucuronide)

SMILES for HMDB0061170 (Norfluoxetine glucuronide)

INCHI for HMDB0061170 (Norfluoxetine glucuronide)

Structure for HMDB0061170 (Norfluoxetine glucuronide)

3D Structure for HMDB0061170 (Norfluoxetine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra