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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:09 UTC

Update Date

2021-09-14 15:45:16 UTC

HMDB ID

HMDB0061167

Secondary Accession Numbers

HMDB61167

Metabolite Identification

Common Name

N,O-Didesmethylvenlafaxine glucuronide

Description

N,O-Didesmethylvenlafaxine glucuronide is a metabolite of venlafaxine (brand name: Effexor or Efexor). Venlafaxine is a bicyclic antidepressant and is usually categorized as a serotonin-norepinephrine reuptake inhibitor (SNRI), but it has been referred to as a serotonin-norepinephrine-dopamine reuptake inhibitor. It works by blocking the transporter reuptake proteins for key neurotransmitters affecting mood, thereby leaving more active neurotransmitters in the synapse.

Structure

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

  Mrv1652305221923052D          

 30 32  0  0  1  0            999 V2000
    2.1624    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -0.5890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0220   -1.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291   -1.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0841   -1.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5320   -0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4700   -1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -3.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912   -0.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  1  0  0  0
 23 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  6  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  1  0  0  0
 18 17  1  0  0  0  0
M  END

HMDB0061167
     RDKit          3D
N,O-Didesmethylvenlafaxine glucuronide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.0949   -3.5622    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -2.4510    0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.0505    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.8963   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.6191    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.5653   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.3174   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -0.1152    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.1326    1.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.2449    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6495   -0.7670    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -0.7934    0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3494   -2.0523    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -3.0005    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -2.1789   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.4155    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4837    0.4460   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.6387    0.1059 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3291    2.8130    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    1.6142    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4809    2.5263    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.1717    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.4212    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.3897    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.7797    1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.4006   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5509   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.9609   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.5144   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4491   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -4.0963    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -3.2552    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -4.2738    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.5649   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.8205    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.9667    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -1.2004   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7254   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.2789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.0948   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -0.6236   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -2.0859   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.4342    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.6641   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    1.6178   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037    3.0856   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.8718    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    3.3986    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.0251    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.4567    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    0.3887    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    1.3621    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -0.3955    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    0.5042   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -0.2233   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.8996   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.6549   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.3501   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    2.9762   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    0.9335   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.8414   -0.0687 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23  5  1  0
 30 24  1  0
 20 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END

  Mrv1652305221923052D          

 30 32  0  0  1  0            999 V2000
    2.1624    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -0.5890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0220   -1.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8291   -1.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0841   -1.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5320   -0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4700   -1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -3.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912   -0.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  1  0  0  0
 23 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  6  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  1  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061167

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
UDNAJOOLWIWCAW-SQBZNDFJSA-N

> <FORMULA>
C21H31NO8

> <MOLECULAR_WEIGHT>
425.4727

> <EXACT_MASS>
425.204966973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.831164285614264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.2100752734780675

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215513604494541

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9559805898940406

> <JCHEM_PKA_STRONGEST_BASIC>
9.770334780039276

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
105.25899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061167
     RDKit          3D
N,O-Didesmethylvenlafaxine glucuronide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.0949   -3.5622    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -2.4510    0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.0505    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.8963   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.6191    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.5653   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.3174   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -0.1152    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.1326    1.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.2449    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6495   -0.7670    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -0.7934    0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3494   -2.0523    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -3.0005    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -2.1789   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.4155    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4837    0.4460   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.6387    0.1059 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3291    2.8130    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    1.6142    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4809    2.5263    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.1717    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.4212    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.3897    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.7797    1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.4006   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5509   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.9609   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.5144   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4491   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -4.0963    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -3.2552    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -4.2738    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.5649   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.8205    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.9667    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -1.2004   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7254   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.2789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.0948   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -0.6236   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -2.0859   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.4342    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.6641   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    1.6178   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037    3.0856   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.8718    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    3.3986    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.0251    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.4567    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    0.3887    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    1.3621    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -0.3955    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    0.5042   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -0.2233   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.8996   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.6549   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.3501   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    2.9762   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    0.9335   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.8414   -0.0687 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23  5  1  0
 30 24  1  0
 20 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       4.036   0.206   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.577   2.874   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.807  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.577   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.473  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.140  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.473  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.140  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.807  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.807   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.117   0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.887  -1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.807   4.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.427   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.427  -1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.197   0.206   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.737   0.206   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.553  -1.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.108  -3.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.614  -3.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.090  -1.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.060  -0.779   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.077  -2.564   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.645  -4.533   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.536   0.685   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.632  -5.174   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.125  -5.494   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.663  -6.318   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.597  -1.604   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10   14                                                       
CONECT    3    1    4    5    6                                             
CONECT    4    3   10   11                                                  
CONECT    5    3    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    2    4                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14    2                                                            
CONECT   15   12   17                                                       
CONECT   16   13   17                                                       
CONECT   17   15   16   18                                                  
CONECT   18   19   17                                                       
CONECT   19   18   23   24                                                  
CONECT   20   21   24   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   30                                                  
CONECT   23   19   22   26                                                  
CONECT   24   19   20                                                       
CONECT   25   21                                                            
CONECT   26   23                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0061167
HETATM    1  C1  UNL     1      -5.095  -3.562   1.236  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.664  -2.451   0.435  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.312  -2.050   0.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.837  -0.896  -0.088  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.415  -0.619   0.322  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.410  -0.565  -0.629  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.903  -0.317  -0.259  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.269  -0.115   1.053  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.533   0.133   1.492  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.721   0.245   0.804  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.650  -0.767   1.146  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.574  -0.793   0.116  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.349  -2.052   0.077  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.200  -3.001   0.877  1.00  0.00           O  
HETATM   15  O4  UNL     1       7.304  -2.179  -0.921  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.491   0.415   0.327  1.00  0.00           C  
HETATM   17  O5  UNL     1       7.484   0.446  -0.659  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.624   1.639   0.106  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.329   2.813   0.389  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.366   1.614   0.925  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.481   2.526   0.346  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.259  -0.172   1.990  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.073  -0.421   1.633  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.578   0.390   0.115  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.486   0.780   1.445  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.003   0.401  -0.311  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.141   0.551  -1.818  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.673   1.961  -2.169  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.760   2.514  -1.093  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.787   1.449  -0.683  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.175  -4.096   1.581  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.662  -3.255   2.143  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.652  -4.274   0.617  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.845  -2.565  -0.570  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.185  -1.820   1.813  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.683  -2.967   0.568  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.827  -1.200  -1.163  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.699  -0.725  -1.670  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.669  -0.279  -1.007  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.525   0.095  -0.278  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.046  -0.624  -0.845  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.092  -2.086  -1.915  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.914   0.434   1.339  1.00  0.00           H  
HETATM   44  H14 UNL     1       8.346   0.664  -0.194  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.325   1.618  -0.967  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.904   3.086  -0.385  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.613   1.872   1.975  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.978   3.399   0.285  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.464  -0.025   3.028  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.818  -0.457   2.420  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.230   0.389   1.971  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.441   1.362   0.098  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.634  -0.395   0.070  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.218   0.504  -2.063  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.613  -0.223  -2.378  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.116   1.900  -3.125  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.539   2.655  -2.294  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.174   3.350  -1.574  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.284   2.976  -0.250  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.432   0.934  -1.607  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.952   1.841  -0.069  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34
CONECT    3    4   35   36
CONECT    4    5   24   37
CONECT    5    6    6   23
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   20   40
CONECT   11   12
CONECT   12   13   16   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   24   25   26   30
CONECT   25   51
CONECT   26   27   52   53
CONECT   27   28   54   55
CONECT   28   29   56   57
CONECT   29   30   58   59
CONECT   30   60   61
END

HMDB0061167
     RDKit          3D
N,O-Didesmethylvenlafaxine glucuronide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.0949   -3.5622    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -2.4510    0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -2.0505    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.8963   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.6191    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.5653   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.3174   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -0.1152    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.1326    1.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.2449    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6495   -0.7670    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -0.7934    0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3494   -2.0523    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -3.0005    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -2.1789   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.4155    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4837    0.4460   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.6387    0.1059 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3291    2.8130    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    1.6142    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4809    2.5263    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.1717    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.4212    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.3897    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.7797    1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.4006   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.5509   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.9609   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.5144   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4491   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -4.0963    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -3.2552    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -4.2738    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.5649   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.8205    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -2.9667    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -1.2004   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7254   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.2789   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.0948   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -0.6236   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -2.0859   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.4342    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.6641   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    1.6178   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037    3.0856   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.8718    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    3.3986    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.0251    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.4567    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    0.3887    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    1.3621    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -0.3955    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    0.5042   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -0.2233   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.8996   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.6549   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.3501   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    2.9762   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    0.9335   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.8414   -0.0687 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23  5  1  0
 30 24  1  0
 20 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  6
 12 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 20 47  1  1
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N,O-Didesvenlafaxine glucuronide	HMDB
N-Desmethyldesvenlafaxine glucuronide	HMDB
N,O-Didesmethylvenlafaxine glucuronide	HMDB

Chemical Formula

C₂₁H₃₁NO₈

Average Molecular Weight

425.4727

Monoisotopic Molecular Weight

425.204966973

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

1021933-99-2

SMILES

CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

InChI Identifier

InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1

InChI Key

UDNAJOOLWIWCAW-SQBZNDFJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Alkyldiarylamine
Glycosyl compound
O-glycosyl compound
Pyrido-para-diazepine
Para-diazepine
Beta-hydroxy acid
Methylpyridine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Polyol
Azacycle
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061167)

Organ

Liver (HMDB: HMDB0061167)
Kidney (HMDB: HMDB0061167)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061167)

Cellular substructure

Cytoplasm (HMDB: HMDB0061167)

Source

Endogenous

Endogenous (HMDB: HMDB0061167)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Venlafaxine Metabolism Pathway (PathBank: SMP0000636)

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	2.81 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	43.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	201.342	31661259
DarkChem	[M-H]-	200.066	31661259
DeepCCS	[M+H]+	201.264	30932474
DeepCCS	[M-H]-	199.369	30932474
DeepCCS	[M-2H]-	232.611	30932474
DeepCCS	[M+Na]+	206.996	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.0	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,O-Didesmethylvenlafaxine glucuronide	CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1	2990.3	Standard polar	33892256
N,O-Didesmethylvenlafaxine glucuronide	CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1	3482.4	Standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide	CNCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1	3480.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1	3373.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1	3362.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3360.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1	3374.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #5	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3333.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TMS,isomer #6	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3514.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1	3334.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #10	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3324.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3279.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #12	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3471.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #13	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3280.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #14	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3465.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3485.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1	3335.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3338.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3288.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #5	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3473.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #6	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1	3317.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #7	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3324.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #8	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3266.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3462.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1	3304.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #10	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3470.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3304.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #12	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3247.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #13	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3441.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #14	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3245.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3448.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #16	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3455.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #17	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3259.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #18	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3447.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #19	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3469.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3319.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #20	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3456.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3264.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #4	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3448.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #5	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3323.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #6	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3252.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #7	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3448.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #8	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3259.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3459.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1	3322.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #10	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3471.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3265.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #12	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3434.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #13	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3442.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #14	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3460.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3453.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1	3265.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #3	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3435.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3283.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #5	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3443.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #6	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3453.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #7	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3269.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #8	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3450.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3464.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	3303.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #2	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	3447.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #3	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3437.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #4	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3459.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #5	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3462.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,5TMS,isomer #6	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3440.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,6TMS,isomer #1	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3441.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,6TMS,isomer #1	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3277.6	Standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,6TMS,isomer #1	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	3651.6	Standard polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1	3608.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1	3599.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	3608.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1	3631.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #5	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3581.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,1TBDMS,isomer #6	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	3748.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1	3843.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #10	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	3845.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3792.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #12	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	3950.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #13	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3807.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #14	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	3951.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	3949.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1	3813.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	3817.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3790.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #5	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	3932.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #6	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1	3835.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #7	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	3811.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #8	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3776.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,2TBDMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	3933.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1	4000.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #10	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4149.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	4001.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #12	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3968.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #13	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4133.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #14	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3947.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4129.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #16	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4136.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #17	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3994.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #18	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4150.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #19	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4158.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	4025.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #20	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4155.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #3	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3993.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #4	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #5	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	3968.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #6	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3951.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #7	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4129.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #8	CNCC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	3964.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,3TBDMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4141.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #1	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	4150.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #10	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4348.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #11	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	4113.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #12	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4315.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #13	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4325.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #14	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4338.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #15	CN(CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4351.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #2	CNCC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	4110.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #3	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4316.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #4	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	4150.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #5	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4334.9	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #6	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4346.2	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #7	CNCC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	4104.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #8	CN(CC(C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	4317.5	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine glucuronide,4TBDMS,isomer #9	CN(CC(C1=CC=C(O[C@@H]2O[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]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	4340.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9003100000-0d06e3e0ccb1ccd20729	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0006-9020022000-3dcb6e99e4b209c2c3a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine 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 - N,O-Didesmethylvenlafaxine glucuronide 10V, Positive-QTOF	splash10-0pe9-0095600000-7b950922b39b94f728ab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 20V, Positive-QTOF	splash10-0f89-0090000000-d4f7d86a904dbfbcb2cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 40V, Positive-QTOF	splash10-0fsi-7190000000-1d69365a9af26527072b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 10V, Negative-QTOF	splash10-00ea-3264900000-55a40ac8e5bde5ffa6f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 20V, Negative-QTOF	splash10-000t-1293100000-5079cf6ecbdb43045d19	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 40V, Negative-QTOF	splash10-0002-5490000000-1baa6832c26bd141b2f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 10V, Negative-QTOF	splash10-00di-1000900000-c779d30b3ab9dee251e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 20V, Negative-QTOF	splash10-05i1-9587600000-8be4260db941e2a0c136	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 40V, Negative-QTOF	splash10-00kb-6091000000-84f65e599c32173da936	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 10V, Positive-QTOF	splash10-004i-1011900000-85db35023408bb7d8c9e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 20V, Positive-QTOF	splash10-004l-6109200000-0c5c7c725ccc5362c2a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine glucuronide 40V, Positive-QTOF	splash10-0006-9712000000-f66c71c14c8f10e3e54a	2021-09-23	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
Venlafaxine 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

71316036

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 N,O-Didesmethylvenlafaxine glucuronide (HMDB0061167)

MOL for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

3D MOL for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

3D SDF for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

3D-SDF for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

PDB for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

3D PDB for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

SMILES for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

INCHI for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

Structure for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

3D Structure for HMDB0061167 (N,O-Didesmethylvenlafaxine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra