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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:27 UTC

Update Date

2021-09-14 15:45:53 UTC

HMDB ID

HMDB0061172

Secondary Accession Numbers

HMDB61172

Metabolite Identification

Common Name

O-Desmethylvenlafaxine glucuronide

Description

O-Desmethylvenlafaxine 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


  Mrv1652307201902252D          

 31 33  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
    3.8125    1.5395    0.0000 C   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
  2 31  1  0  0  0  0
M  END

HMDB0061172
     RDKit          3D
O-Desmethylvenlafaxine glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.0187    0.1459   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.8552   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -2.1327   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.9502   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.1985   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1539   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.6567   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.3001   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.8408    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2375    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.6129   -0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7182   -1.4174   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.6409   -1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2621   -1.3136   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -0.8119   -3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.5627   -3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -0.3286   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8924    0.2346   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.6065    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9372    1.0837    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -0.2018    0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1981    0.5419    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6528    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3026    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.5392    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.5398    1.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    1.6786    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    2.0492    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.4364    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950    1.2428    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.0372    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.1603   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.1268   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.1566   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -2.0616   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.9426   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -2.4429   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -1.8528   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.0918   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1111   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.5750   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.9610   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.3255   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.3176   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -2.6366   -3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -1.2873   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   -0.5319   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.4109   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.3508    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.1214    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.0722    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -2.5685    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.9873    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.2617    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    2.5827    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    1.3116    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.2682    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.9618    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.3175    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    2.6300    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.3618    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    1.4357    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.3651    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.0416    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24  6  1  0
 31 25  1  0
 21 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  6
 13 44  1  6
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  1
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END


  Mrv1652307201902252D          

 31 33  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
    3.8125    1.5395    0.0000 C   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
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061172

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC(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/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
GRDOISGIGBUYGA-NMXLZWJASA-N

> <FORMULA>
C22H33NO8

> <MOLECULAR_WEIGHT>
439.505

> <EXACT_MASS>
439.220617027

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64642931492405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-2.0865471516218075

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214280322908081

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9558529511753115

> <JCHEM_PKA_STRONGEST_BASIC>
8.896440046977737

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
110.55369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061172
     RDKit          3D
O-Desmethylvenlafaxine glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.0187    0.1459   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.8552   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -2.1327   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.9502   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.1985   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1539   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.6567   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.3001   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.8408    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2375    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.6129   -0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7182   -1.4174   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.6409   -1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2621   -1.3136   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -0.8119   -3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.5627   -3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -0.3286   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8924    0.2346   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.6065    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9372    1.0837    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -0.2018    0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1981    0.5419    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6528    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3026    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.5392    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.5398    1.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    1.6786    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    2.0492    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.4364    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950    1.2428    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.0372    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.1603   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.1268   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.1566   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -2.0616   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.9426   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -2.4429   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -1.8528   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.0918   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1111   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.5750   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.9610   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.3255   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.3176   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -2.6366   -3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -1.2873   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   -0.5319   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.4109   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.3508    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.1214    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.0722    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -2.5685    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.9873    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.2617    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    2.5827    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    1.3116    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.2682    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.9618    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.3175    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    2.6300    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.3618    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    1.4357    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.3651    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.0416    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24  6  1  0
 31 25  1  0
 21 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  6
 13 44  1  6
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  1
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-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
HETATM   31  C   UNK     0       7.117   2.874   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2   10   14   31                                                  
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                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0061172
HETATM    1  C1  UNL     1      -5.019   0.146  -2.280  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.682  -0.855  -1.285  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.134  -2.133  -1.810  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.285  -0.950  -1.031  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.635   0.198  -0.359  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.176  -0.154  -0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.194   0.657  -0.744  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.140   0.300  -0.604  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.556  -0.841   0.040  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.866  -1.237   0.204  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.020  -0.613  -0.220  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.718  -1.417  -1.119  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.715  -0.641  -1.741  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.262  -1.314  -2.915  1.00  0.00           C  
HETATM   15  O3  UNL     1       7.162  -0.812  -3.627  1.00  0.00           O  
HETATM   16  O4  UNL     1       5.775  -2.563  -3.270  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.739  -0.329  -0.671  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.892   0.235  -1.204  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.052   0.606   0.311  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.937   1.084   1.269  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.928  -0.202   0.946  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.198   0.542   1.840  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.543  -1.653   0.566  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.777  -1.303   0.429  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.178   0.539   1.010  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.029  -0.540   1.850  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.311   1.679   1.578  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.751   2.049   2.960  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.230   2.436   2.989  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.995   1.243   2.479  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.582   1.037   1.014  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.324   0.160  -3.133  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.015  -0.127  -2.688  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.151   1.157  -1.823  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.151  -2.062  -2.244  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.065  -2.943  -1.047  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.439  -2.443  -2.634  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.136  -1.853  -0.376  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.775  -1.092  -2.014  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.678   1.111  -0.974  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.477   1.575  -1.265  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.900   0.961  -1.028  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.775   0.326  -0.751  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.202   0.318  -2.007  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.896  -2.637  -3.770  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.975  -1.287  -0.157  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.533  -0.532  -1.353  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.586   1.411  -0.279  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.775   1.351   0.834  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.325  -1.121   1.447  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.134   0.072   2.727  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.856  -2.568   1.084  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.499  -1.987   0.863  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.686  -1.262   1.601  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.395   2.583   0.938  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.266   1.312   1.651  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.548   1.268   3.713  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.190   2.962   3.250  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.354   3.318   2.325  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.499   2.630   4.039  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.744   0.362   3.079  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.104   1.436   2.494  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.339   0.365   0.604  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.648   2.042   0.515  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   25   40
CONECT    6    7    7   24
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   43
CONECT   12   13
CONECT   13   14   17   44
CONECT   14   15   15   16
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   53
CONECT   25   26   27   31
CONECT   26   54
CONECT   27   28   55   56
CONECT   28   29   57   58
CONECT   29   30   59   60
CONECT   30   31   61   62
CONECT   31   63   64
END

HMDB0061172
     RDKit          3D
O-Desmethylvenlafaxine glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.0187    0.1459   -2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.8552   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -2.1327   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.9502   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.1985   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.1539   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.6567   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.3001   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.8408    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2375    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.6129   -0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7182   -1.4174   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.6409   -1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2621   -1.3136   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -0.8119   -3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.5627   -3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -0.3286   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8924    0.2346   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.6065    0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9372    1.0837    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -0.2018    0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1981    0.5419    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6528    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.3026    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.5392    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.5398    1.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    1.6786    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    2.0492    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.4364    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950    1.2428    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.0372    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.1603   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.1268   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.1566   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -2.0616   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -2.9426   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -2.4429   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -1.8528   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.0918   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.1111   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.5750   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.9610   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.3255   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.3176   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -2.6366   -3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -1.2873   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   -0.5319   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.4109   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.3508    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.1214    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.0722    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -2.5685    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.9873    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.2617    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    2.5827    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    1.3116    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.2682    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    2.9618    3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.3175    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    2.6300    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.3618    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    1.4357    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.3651    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.0416    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24  6  1  0
 31 25  1  0
 21 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  6
 13 44  1  6
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  1
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO₈

Average Molecular Weight

439.505

Monoisotopic Molecular Weight

439.220617027

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1021933-98-1

SMILES

CN(C)CC(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/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1

InChI Key

GRDOISGIGBUYGA-NMXLZWJASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Phenoxy compound
Phenol ether
Aralkylamine
Cyclohexanol
Beta-hydroxy acid
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
1,3-aminoalcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061172)

Organ

Liver (HMDB: HMDB0061172)
Kidney (HMDB: HMDB0061172)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061172)

Cellular substructure

Cytoplasm (HMDB: HMDB0061172)

Source

Endogenous

Endogenous (HMDB: HMDB0061172)

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	2.11 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-2.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.55 m³·mol⁻¹	ChemAxon
Polarizability	45.65 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]+	207.639	30932474
DeepCCS	[M-H]-	205.744	30932474
DeepCCS	[M-2H]-	238.986	30932474
DeepCCS	[M+Na]+	213.285	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.64 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4629 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	664.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	313.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	366.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1110.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	699.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	118.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	875.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	750.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	515.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	313.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Desmethylvenlafaxine glucuronide	CN(C)CC(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	3085.9	Standard polar	33892256
O-Desmethylvenlafaxine glucuronide	CN(C)CC(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	3415.2	Standard non polar	33892256
O-Desmethylvenlafaxine glucuronide	CN(C)CC(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	3502.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Desmethylvenlafaxine glucuronide,1TMS,isomer #1	CN(C)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	3362.3	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TMS,isomer #2	CN(C)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	3342.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TMS,isomer #3	CN(C)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	3354.6	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TMS,isomer #4	CN(C)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	3343.1	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TMS,isomer #5	CN(C)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	3335.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #1	CN(C)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	3320.7	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #10	CN(C)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	3294.3	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #2	CN(C)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	3320.7	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #3	CN(C)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	3322.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #4	CN(C)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	3306.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #5	CN(C)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	3314.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #6	CN(C)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	3316.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #7	CN(C)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	3282.6	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #8	CN(C)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	3313.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TMS,isomer #9	CN(C)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	3300.1	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #1	CN(C)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	3308.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #10	CN(C)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	3280.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #2	CN(C)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	3318.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #3	CN(C)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	3282.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #4	CN(C)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	3318.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #5	CN(C)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	3284.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #6	CN(C)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	3289.4	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #7	CN(C)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	3307.7	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #8	CN(C)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	3276.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TMS,isomer #9	CN(C)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	3275.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TMS,isomer #1	CN(C)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	3320.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TMS,isomer #2	CN(C)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	3282.6	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TMS,isomer #3	CN(C)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	3301.3	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TMS,isomer #4	CN(C)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	3289.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TMS,isomer #5	CN(C)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	3282.4	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,5TMS,isomer #1	CN(C)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	3301.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #1	CN(C)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	3595.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #2	CN(C)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	3589.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #3	CN(C)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	3603.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #4	CN(C)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	3615.3	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #5	CN(C)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	3575.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #1	CN(C)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	3806.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #10	CN(C)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	3770.9	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #2	CN(C)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	3788.6	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #3	CN(C)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	3790.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #4	CN(C)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	3766.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #5	CN(C)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	3798.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #6	CN(C)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	3785.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #7	CN(C)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	3754.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #8	CN(C)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	3811.1	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #9	CN(C)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	3765.4	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #1	CN(C)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	3963.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #10	CN(C)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	3973.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #2	CN(C)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	3989.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #3	CN(C)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	3971.1	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #4	CN(C)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	3952.2	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #5	CN(C)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	3953.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #6	CN(C)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	3959.4	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #7	CN(C)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	3968.3	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #8	CN(C)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	3950.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #9	CN(C)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	3948.5	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #1	CN(C)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[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	4134.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #2	CN(C)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[Si](C)(C)C(C)(C)C)CCCCC1	4108.6	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #3	CN(C)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[Si](C)(C)C(C)(C)C)CCCCC1	4141.8	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #4	CN(C)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[Si](C)(C)C(C)(C)C)CCCCC1	4124.0	Semi standard non polar	33892256
O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #5	CN(C)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[Si](C)(C)C(C)(C)C)CCCCC1	4115.0	Semi standard non polar	33892256

Spectra

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

62855116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71315801

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 O-Desmethylvenlafaxine glucuronide (HMDB0061172)

MOL for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

3D MOL for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

3D SDF for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

3D-SDF for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

PDB for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

3D PDB for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

SMILES for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

INCHI for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

Structure for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

3D Structure for HMDB0061172 (O-Desmethylvenlafaxine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized