Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:50:45 UTC

Update Date

2021-09-14 15:45:55 UTC

HMDB ID

HMDB0060607

Secondary Accession Numbers

HMDB60607

Metabolite Identification

Common Name

Fluoxetine glucuronide

Description

Fluoxetine 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

            
  Mrv1652305101800502D          

 34 36  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
    1.6500   -1.0313    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 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  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
  5 19  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 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
 25 31  1  1  0  0  0
 27 32  1  1  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END

HMDB0060607
     RDKit          3D
Fluoxetine glucuronide
 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.8362    0.4914   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.4096   -0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.3517    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.9573    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.7641    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.0294   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.7799   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.4557   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    2.2439   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    2.3672   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    3.1586   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    2.3278    0.4278 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    4.2869    0.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    3.3952   -1.5562 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    1.7328    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.9178    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.1698    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -2.9339    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -4.1743    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -4.6021   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -3.8181   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -2.5992   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.4272   -0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2088    0.7500    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460    1.3675    0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8482    2.2479    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    2.3541    3.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9798    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3109    0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6862    0.9618    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.2068   -0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8385   -1.1673   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.7261   -0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0688   -1.3740   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4808   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.3582   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.6678   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.5022    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.1444    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.2992    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -1.6832    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5102    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.3168   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7638   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8296    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.4277    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -2.6466    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -4.8075    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -5.5644   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -4.1612   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -2.0053   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.3032   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.9959   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    3.5059    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -0.5039    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    0.9032   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.6820   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.8473   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.4754    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.2111   -1.4320 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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  7  1  0
 22 17  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  6
 25 53  1  6
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  1
 34 60  1  0
M  END

            
  Mrv1652305101800502D          

 34 36  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
    1.6500   -1.0313    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 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  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
  5 19  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 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
 25 31  1  1  0  0  0
 27 32  1  1  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060607

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
ROQAUFRWFXOLOE-FEKBJPIOSA-N

> <FORMULA>
C23H26F3NO7

> <MOLECULAR_WEIGHT>
485.456

> <EXACT_MASS>
485.16613667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.290297173479374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-0.06894780097976701

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.479109259122705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3675982169464107

> <JCHEM_PKA_STRONGEST_BASIC>
6.313067488729257

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000003

> <JCHEM_REFRACTIVITY>
113.19169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060607
     RDKit          3D
Fluoxetine glucuronide
 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.8362    0.4914   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.4096   -0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.3517    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.9573    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.7641    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.0294   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.7799   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.4557   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    2.2439   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    2.3672   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    3.1586   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    2.3278    0.4278 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    4.2869    0.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    3.3952   -1.5562 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    1.7328    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.9178    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.1698    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -2.9339    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -4.1743    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -4.6021   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -3.8181   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -2.5992   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.4272   -0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2088    0.7500    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460    1.3675    0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8482    2.2479    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    2.3541    3.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9798    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3109    0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6862    0.9618    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.2068   -0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8385   -1.1673   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.7261   -0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0688   -1.3740   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4808   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.3582   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.6678   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.5022    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.1444    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.2992    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -1.6832    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5102    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.3168   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7638   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8296    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.4277    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -2.6466    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -4.8075    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -5.5644   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -4.1612   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -2.0053   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.3032   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.9959   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    3.5059    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -0.5039    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    0.9032   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.6820   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.8473   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.4754    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.2111   -1.4320 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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  7  1  0
 22 17  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  6
 25 53  1  6
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  1
 34 60  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       3.080  -1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.080   1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080   2.695   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.081   3.465   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.746   3.465   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.081   0.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.414   5.005   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.413   2.695   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.746   5.005   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4    6   12                                                       
CONECT    5    9   19   23                                                  
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   20                                                       
CONECT   16   12   21                                                       
CONECT   17   20   21   22                                                  
CONECT   18   13   14                                                       
CONECT   19    5                                                            
CONECT   20   15   17                                                       
CONECT   21   16   17                                                       
CONECT   22    1    2    3   17                                             
CONECT   23    5   24   25                                                  
CONECT   24   23   28                                                       
CONECT   25   26   23   31                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   24   30                                                  
CONECT   29   26                                                            
CONECT   30   28   33   34                                                  
CONECT   31   25                                                            
CONECT   32   27                                                            
CONECT   33   30                                                            
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0060607
HETATM    1  C1  UNL     1      -0.836   0.491  -1.499  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.350   0.410  -0.236  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.667   0.352   0.969  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.152  -0.957   0.966  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.573  -0.764   0.599  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.901  -0.029  -0.567  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.067   0.780  -0.515  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.518   1.456  -1.656  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.645   2.244  -1.609  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.331   2.367  -0.430  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.610   3.159  -0.302  1.00  0.00           C  
HETATM   12  F1  UNL     1       7.473   2.328   0.428  1.00  0.00           F  
HETATM   13  F2  UNL     1       6.357   4.287   0.418  1.00  0.00           F  
HETATM   14  F3  UNL     1       7.151   3.395  -1.556  1.00  0.00           F  
HETATM   15  C10 UNL     1       4.938   1.733   0.722  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.765   0.918   0.652  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.123  -2.170   0.207  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.876  -2.934   1.017  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.368  -4.174   0.569  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.071  -4.602  -0.715  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.301  -3.818  -1.547  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.830  -2.599  -1.080  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.766   0.427  -0.142  1.00  0.00           C  
HETATM   24  O2  UNL     1      -3.209   0.750   1.143  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.446   1.367   0.927  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.848   2.248   1.985  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.092   2.354   3.017  1.00  0.00           O  
HETATM   28  O4  UNL     1      -6.001   2.980   1.953  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.466   0.311   0.502  1.00  0.00           C  
HETATM   30  O5  UNL     1      -6.686   0.962   0.327  1.00  0.00           O  
HETATM   31  C22 UNL     1      -4.991  -0.207  -0.834  1.00  0.00           C  
HETATM   32  O6  UNL     1      -5.838  -1.167  -1.351  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.559  -0.726  -0.631  1.00  0.00           C  
HETATM   34  O7  UNL     1      -3.069  -1.374  -1.742  1.00  0.00           O  
HETATM   35  H1  UNL     1      -0.417  -0.481  -1.904  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.158   1.358  -1.740  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.672   0.668  -2.290  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.244   0.502   1.873  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.166   1.144   0.944  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.093  -1.299   2.048  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.347  -1.683   0.325  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.168  -0.510   1.455  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.944   1.317  -2.585  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.982   2.764  -2.524  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.457   1.830   1.661  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.519   0.428   1.576  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.129  -2.647   2.012  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.964  -4.807   1.180  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.445  -5.564  -1.093  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.065  -4.161  -2.555  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.243  -2.005  -1.722  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.138   1.303  -0.801  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.319   1.996  -0.003  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.251   3.506   1.099  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.565  -0.504   1.260  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.012   0.903  -0.601  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.890   0.682  -1.483  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.126  -0.847  -2.265  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.659  -1.475   0.204  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.603  -2.211  -1.432  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   23
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   17   42
CONECT    6    7
CONECT    7    8    8   16
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   15   16   16   45
CONECT   16   46
CONECT   17   18   18   22
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   51
CONECT   23   24   33   52
CONECT   24   25
CONECT   25   26   29   53
CONECT   26   27   27   28
CONECT   28   54
CONECT   29   30   31   55
CONECT   30   56
CONECT   31   32   33   57
CONECT   32   58
CONECT   33   34   59
CONECT   34   60
END

HMDB0060607
     RDKit          3D
Fluoxetine glucuronide
 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.8362    0.4914   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.4096   -0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.3517    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.9573    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.7641    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.0294   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.7799   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.4557   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    2.2439   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    2.3672   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    3.1586   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    2.3278    0.4278 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    4.2869    0.4181 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    3.3952   -1.5562 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    1.7328    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.9178    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.1698    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -2.9339    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -4.1743    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -4.6021   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -3.8181   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -2.5992   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.4272   -0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2088    0.7500    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460    1.3675    0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8482    2.2479    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    2.3541    3.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.9798    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.3109    0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6862    0.9618    0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.2068   -0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8385   -1.1673   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.7261   -0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0688   -1.3740   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4808   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.3582   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.6678   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.5022    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.1444    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.2992    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -1.6832    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.5102    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.3168   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7638   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.8296    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.4277    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -2.6466    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -4.8075    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -5.5644   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -4.1612   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -2.0053   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.3032   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.9959   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    3.5059    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -0.5039    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    0.9032   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.6820   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.8473   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.4754    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.2111   -1.4320 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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 16  7  1  0
 22 17  1  0
 33 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  6
 25 53  1  6
 28 54  1  0
 29 55  1  1
 30 56  1  0
 31 57  1  6
 32 58  1  0
 33 59  1  1
 34 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₆F₃NO₇

Average Molecular Weight

485.456

Monoisotopic Molecular Weight

485.16613667

IUPAC Name

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

Traditional Name

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

CAS Registry Number

96735-71-6

SMILES

CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21+/m0/s1

InChI Key

ROQAUFRWFXOLOE-FEKBJPIOSA-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

Not Available

Kidney (HMDB: HMDB0060607)
Liver (HMDB: HMDB0060607)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060607)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060607)

Cellular substructure

Cytoplasm (HMDB: HMDB0060607)
Membrane (HMDB: HMDB0060607)

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	0.23 g/L	ALOGPS
logP	2.36	ALOGPS
logP	-0.069	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.19 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	198.405	30932474
DeepCCS	[M-H]-	196.58	30932474
DeepCCS	[M-2H]-	229.823	30932474
DeepCCS	[M+Na]+	204.423	30932474
AllCCS	[M+H]+	211.4	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	204.5	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluoxetine glucuronide	CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3725.0	Standard polar	33892256
Fluoxetine glucuronide	CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3297.5	Standard non polar	33892256
Fluoxetine glucuronide	CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3293.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluoxetine glucuronide,1TMS,isomer #1	CN(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[Si](C)(C)C)[C@H](O)[C@H]1O	3037.3	Semi standard non polar	33892256
Fluoxetine glucuronide,1TMS,isomer #2	CN(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[Si](C)(C)C)[C@H]1O	3035.9	Semi standard non polar	33892256
Fluoxetine glucuronide,1TMS,isomer #3	CN(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[Si](C)(C)C	3064.1	Semi standard non polar	33892256
Fluoxetine glucuronide,1TMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3021.7	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #1	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3061.9	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #2	CN(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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3067.1	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #3	CN(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[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3083.8	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3056.8	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #5	CN(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[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
Fluoxetine glucuronide,2TMS,isomer #6	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3070.5	Semi standard non polar	33892256
Fluoxetine glucuronide,3TMS,isomer #1	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3092.8	Semi standard non polar	33892256
Fluoxetine glucuronide,3TMS,isomer #2	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3109.4	Semi standard non polar	33892256
Fluoxetine glucuronide,3TMS,isomer #3	CN(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[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3122.5	Semi standard non polar	33892256
Fluoxetine glucuronide,3TMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3106.8	Semi standard non polar	33892256
Fluoxetine glucuronide,4TMS,isomer #1	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[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	3128.3	Semi standard non polar	33892256
Fluoxetine glucuronide,1TBDMS,isomer #1	CN(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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3277.7	Semi standard non polar	33892256
Fluoxetine glucuronide,1TBDMS,isomer #2	CN(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[Si](C)(C)C(C)(C)C)[C@H]1O	3285.9	Semi standard non polar	33892256
Fluoxetine glucuronide,1TBDMS,isomer #3	CN(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[Si](C)(C)C(C)(C)C	3315.1	Semi standard non polar	33892256
Fluoxetine glucuronide,1TBDMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3288.7	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #1	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3517.8	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #2	CN(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[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3507.1	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #3	CN(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[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3512.0	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3521.2	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #5	CN(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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3511.7	Semi standard non polar	33892256
Fluoxetine glucuronide,2TBDMS,isomer #6	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3547.2	Semi standard non polar	33892256
Fluoxetine glucuronide,3TBDMS,isomer #1	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3697.8	Semi standard non polar	33892256
Fluoxetine glucuronide,3TBDMS,isomer #2	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3690.5	Semi standard non polar	33892256
Fluoxetine glucuronide,3TBDMS,isomer #3	CN(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[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3713.6	Semi standard non polar	33892256
Fluoxetine glucuronide,3TBDMS,isomer #4	CN(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3703.0	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 - Fluoxetine 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 - Fluoxetine glucuronide 10V, Positive-QTOF	splash10-014r-0011900000-fd4d2d88c710c324bd4d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 20V, Positive-QTOF	splash10-03fr-4396300000-d59759e140882c8ffa8c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 40V, Positive-QTOF	splash10-01td-2793000000-75830be6fbdd756076fb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 10V, Negative-QTOF	splash10-001i-0002900000-65cce196fc4336f715a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 20V, Negative-QTOF	splash10-0zn9-0109100000-c2a7004be6945708c863	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 40V, Negative-QTOF	splash10-08fr-6902000000-fe3ed739d84225072cd2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 10V, Positive-QTOF	splash10-000i-0322900000-884bb7509af784586dc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 20V, Positive-QTOF	splash10-03xv-2944200000-c640d5983de23b049ff3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 40V, Positive-QTOF	splash10-014i-1930000000-2b3629852d249a0011f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 10V, Negative-QTOF	splash10-01q9-0422900000-0f6de9d60ca6fe0211d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 20V, Negative-QTOF	splash10-03di-0900000000-bd188465112d19041b74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoxetine glucuronide 40V, Negative-QTOF	splash10-03di-0900000000-762b41102a732472c728	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

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

71316864

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

Ducker GS, Atreya CE, Simko JP, Hom YK, Matli MR, Benes CH, Hann B, Nakakura EK, Bergsland EK, Donner DB, Settleman J, Shokat KM, Warren RS: Incomplete inhibition of phosphorylation of 4E-BP1 as a mechanism of primary resistance to ATP-competitive mTOR inhibitors. Oncogene. 2014 Mar 20;33(12):1590-600. doi: 10.1038/onc.2013.92. Epub 2013 Apr 1. [PubMed:23542178 ]
Xing X, Zhang L, Wen X, Wang X, Cheng X, Du H, Hu Y, Li L, Dong B, Li Z, Ji J: PP242 suppresses cell proliferation, metastasis, and angiogenesis of gastric cancer through inhibition of the PI3K/AKT/mTOR pathway. Anticancer Drugs. 2014 Nov;25(10):1129-40. doi: 10.1097/CAD.0000000000000148. [PubMed:25035961 ]
Qin Y, Zhao X, Fang Y: PP242 synergizes with suberoylanilide hydroxamic acid to inhibit growth of ovarian cancer cells. Int J Gynecol Cancer. 2014 Oct;24(8):1373-80. doi: 10.1097/IGC.0000000000000238. [PubMed:25188886 ]
Shi F, Yang X, Gong Y, Shi R, Yang X, Naren D, Wu J: The antileukemia roles of PP242 alone or in combination with daunorubicin in acute leukemia. Anticancer Drugs. 2015 Apr;26(4):410-21. doi: 10.1097/CAD.0000000000000200. [PubMed:25535978 ]
Cheng L, Xia Z, Bian X, Li G, Hu J, Cao Y, Wang Q, Qian X: Combination of cetuximab and PP242 synergistically suppress the progression of wild-type KRAS colorectal carcinoma. Onco Targets Ther. 2015 Nov 2;8:3185-92. doi: 10.2147/OTT.S82453. eCollection 2015. [PubMed:26586952 ]

Showing metabocard for Fluoxetine glucuronide (HMDB0060607)

MOL for HMDB0060607 (Fluoxetine glucuronide)

3D MOL for HMDB0060607 (Fluoxetine glucuronide)

3D SDF for HMDB0060607 (Fluoxetine glucuronide)

3D-SDF for HMDB0060607 (Fluoxetine glucuronide)

PDB for HMDB0060607 (Fluoxetine glucuronide)

3D PDB for HMDB0060607 (Fluoxetine glucuronide)

SMILES for HMDB0060607 (Fluoxetine glucuronide)

INCHI for HMDB0060607 (Fluoxetine glucuronide)

Structure for HMDB0060607 (Fluoxetine glucuronide)

3D Structure for HMDB0060607 (Fluoxetine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra