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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:36 UTC

Update Date

2021-09-16 15:29:20 UTC

HMDB ID

HMDB0013959

Secondary Accession Numbers

HMDB13959

Metabolite Identification

Common Name

6-O-Desmethyldonepezil

Description

6-O-Desmethyldonepezil belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on 6-O-Desmethyldonepezil.

Structure

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

  Mrv0541 06191310352D          

 27 30  0  0  0  0            999 V2000
    7.7207   -1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -4.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6585   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6585   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4835   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4835   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0013959
     RDKit          3D
6-O-Desmethyldonepezil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.1870   -2.2914    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4003   -1.0082    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2064    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.6526    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.1395    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    1.3812   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    1.8187   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.0430    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    1.4915   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    1.9804   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    3.1817   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    0.7745   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.2174   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.2235   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9233    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.6792    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.9814    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.5544    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -0.5993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -0.6121   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.2740   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    1.1974    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2098    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    0.3314    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.2086   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.0258   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.0978    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540   -2.6547    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -2.9764    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -2.2433    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.6390    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    2.8095   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5851    0.9065    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.3713   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.8011    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.0142   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.1516   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.6667   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.6029    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.2684    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -2.5031   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.8483    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -2.4635    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -1.3143   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    0.2631   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    1.9000   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.9211    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.3619    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.0442   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.8402   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.7733   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.5336    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.1905    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.1788    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 12 27  1  0
  8  3  1  0
 26 14  1  0
 27  5  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

  Mrv0541 06191310352D          

 27 30  0  0  0  0            999 V2000
    7.7207   -1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -4.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6585   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6585   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4835   -4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4835   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013959

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3

> <INCHI_KEY>
DJRBBQJREIMIEU-UHFFFAOYSA-N

> <FORMULA>
C23H27NO3

> <MOLECULAR_WEIGHT>
365.4654

> <EXACT_MASS>
365.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2274242175549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7470020270176385

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.623769000610267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.405273721170273

> <JCHEM_PKA_STRONGEST_BASIC>
8.54602482845539

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
107.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013959
     RDKit          3D
6-O-Desmethyldonepezil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.1870   -2.2914    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4003   -1.0082    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2064    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.6526    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.1395    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    1.3812   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    1.8187   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.0430    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    1.4915   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    1.9804   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    3.1817   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    0.7745   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.2174   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.2235   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9233    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.6792    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.9814    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.5544    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -0.5993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -0.6121   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.2740   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    1.1974    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2098    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    0.3314    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.2086   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.0258   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.0978    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540   -2.6547    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -2.9764    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -2.2433    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.6390    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    2.8095   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5851    0.9065    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.3713   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.8011    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.0142   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.1516   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.6667   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.6029    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.2684    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -2.5031   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.8483    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -2.4635    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -1.3143   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    0.2631   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    1.9000   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.9211    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.3619    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.0442   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.8402   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.7733   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.5336    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.1905    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.1788    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 12 27  1  0
  8  3  1  0
 26 14  1  0
 27  5  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      14.412  -2.450   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.475  -6.693   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.475  -3.613   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      18.682  -9.154   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.142  -6.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.372  -5.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.832  -5.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.682  -6.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.372  -7.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.452  -7.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.142  -9.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.933  -6.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.933  -3.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.476  -5.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.476  -4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.452 -10.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.143  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.143  -3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.993 -10.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.809  -5.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.809  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.763  -9.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.763 -11.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.303  -9.154   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.303 -11.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.073 -10.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.475  -8.233   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   20   27                                                       
CONECT    3   21                                                            
CONECT    4   10   11   16                                                  
CONECT    5    6    8    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6   12   13                                                  
CONECT    8    5   10                                                       
CONECT    9    5   11                                                       
CONECT   10    4    8                                                       
CONECT   11    4    9                                                       
CONECT   12    7   14                                                       
CONECT   13    1    7   15                                                  
CONECT   14   12   15   17                                                  
CONECT   15   13   14   18                                                  
CONECT   16    4   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22   23                                                  
CONECT   20    2   17   21                                                  
CONECT   21    3   18   20                                                  
CONECT   22   19   24                                                       
CONECT   23   19   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26   24   25                                                       
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0013959
HETATM    1  C1  UNL     1      -7.187  -2.291   1.509  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.400  -1.008   0.952  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.314  -0.206   0.548  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.020  -0.653   0.686  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.934   0.139   0.287  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.132   1.381  -0.252  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.449   1.819  -0.386  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.530   1.043   0.006  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.829   1.492  -0.132  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.846   1.980  -0.579  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.590   3.182  -0.679  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.924   0.775  -0.760  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.517   1.217  -0.615  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.575   0.223  -0.779  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.577  -0.923   0.154  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.852  -1.679   0.209  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.057  -0.981   0.146  1.00  0.00           N  
HETATM   18  C14 UNL     1       4.245  -1.554   0.617  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.367  -0.599   0.429  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.105  -0.612  -0.731  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.151   0.274  -0.913  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.489   1.197   0.056  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.747   1.210   1.221  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.710   0.331   1.402  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.099   0.209  -0.604  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.864   1.026  -0.568  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.463  -0.098   0.328  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.154  -2.655   1.868  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.796  -2.976   0.703  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.450  -2.243   2.360  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.851  -1.639   1.114  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.609   2.809  -0.816  1.00  0.00           H  
HETATM   33  H6  UNL     1      -8.585   0.906   0.160  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.183   0.371  -1.737  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.408   1.801   0.340  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.331   2.014  -1.404  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.543  -0.152  -1.848  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.180  -1.667  -0.262  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.290  -0.603   1.174  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.837  -2.268   1.177  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.842  -2.503  -0.568  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.248  -1.848   1.686  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.494  -2.464   0.008  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.882  -1.314  -1.520  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.727   0.263  -1.819  1.00  0.00           H  
HETATM   46  H19 UNL     1       8.303   1.900  -0.065  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.973   1.921   2.022  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.141   0.362   2.330  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.362  -0.044  -1.669  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.932   0.840  -0.234  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.912   1.773  -1.410  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.738   1.534   0.414  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.344  -1.190   0.161  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.035   0.179   1.325  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   10
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   33
CONECT   10   11   11   12
CONECT   12   13   27   34
CONECT   13   14   35   36
CONECT   14   15   26   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   25
CONECT   18   19   42   43
CONECT   19   20   20   24
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   48
CONECT   25   26   49   50
CONECT   26   51   52
CONECT   27   53   54
END

HMDB0013959
     RDKit          3D
6-O-Desmethyldonepezil
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.1870   -2.2914    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4003   -1.0082    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2064    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.6526    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.1395    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    1.3812   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    1.8187   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.0430    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292    1.4915   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    1.9804   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    3.1817   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    0.7745   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.2174   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.2235   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.9233    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.6792    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.9814    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.5544    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -0.5993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -0.6121   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.2740   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    1.1974    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2098    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    0.3314    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.2086   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.0258   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.0978    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540   -2.6547    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -2.9764    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -2.2433    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.6390    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089    2.8095   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5851    0.9065    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    0.3713   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.8011    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.0142   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.1516   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.6667   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.6029    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.2684    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -2.5031   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.8483    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -2.4635    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -1.3143   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    0.2631   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    1.9000   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.9211    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.3619    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.0442   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.8402   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.7733   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.5336    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.1905    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.1788    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 12 27  1  0
  8  3  1  0
 26 14  1  0
 27  5  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-O-Desmethyl donepezil	HMDB

Chemical Formula

C₂₃H₂₇NO₃

Average Molecular Weight

365.4654

Monoisotopic Molecular Weight

365.199093735

IUPAC Name

2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one

Traditional Name

2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydroinden-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

InChI Identifier

InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3

InChI Key

DJRBBQJREIMIEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Indanone
Indane
Anisole
Benzylamine
Phenylmethylamine
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ketone
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0013959)
Kidney (HMDB: HMDB0013959)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013959)

Source

Endogenous

Endogenous (HMDB: HMDB0013959)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.75	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.63 m³·mol⁻¹	ChemAxon
Polarizability	42.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.069	31661259
DarkChem	[M-H]-	186.505	31661259
DeepCCS	[M+H]+	193.932	30932474
DeepCCS	[M-H]-	191.574	30932474
DeepCCS	[M-2H]-	225.647	30932474
DeepCCS	[M+Na]+	200.875	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-Desmethyldonepezil	COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	3966.2	Standard polar	33892256
6-O-Desmethyldonepezil	COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	3162.4	Standard non polar	33892256
6-O-Desmethyldonepezil	COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1	3283.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-Desmethyldonepezil,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2	3149.5	Semi standard non polar	33892256
6-O-Desmethyldonepezil,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2	3376.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyldonepezil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-6952000000-e93f09ccb8fb5ae4acc3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyldonepezil GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9425400000-8df5bb8479622bd7c536	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Desmethyldonepezil 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 - 6-O-Desmethyldonepezil 10V, Positive-QTOF	splash10-014l-3209000000-20a7e66ce9cad7278dc6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 20V, Positive-QTOF	splash10-0006-9522000000-fc1fe05550dd8b34f30b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 40V, Positive-QTOF	splash10-0006-9100000000-fed841c8997593c50999	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 10V, Negative-QTOF	splash10-03di-0019000000-b37ae5ed90c9e5f668c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 20V, Negative-QTOF	splash10-03di-0239000000-27589a6b2944958392ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 40V, Negative-QTOF	splash10-056r-5792000000-6db608d0a45ebcb0f3ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 10V, Positive-QTOF	splash10-014i-0009000000-a1d0f5f0342c7143f665	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 20V, Positive-QTOF	splash10-014i-1009000000-00b0c35658653797c7ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 40V, Positive-QTOF	splash10-0006-9134000000-0e4f273e4f3635eb57ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 10V, Negative-QTOF	splash10-03di-0009000000-ffffb190b205b7f90e41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 20V, Negative-QTOF	splash10-03di-1009000000-8eee4b7a57f9a5772944	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Desmethyldonepezil 40V, Negative-QTOF	splash10-03di-0169000000-959dd787eb7b6530bde8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

21627304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14553555

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 6-O-Desmethyldonepezil (HMDB0013959)

MOL for HMDB0013959 (6-O-Desmethyldonepezil)

3D MOL for HMDB0013959 (6-O-Desmethyldonepezil)

3D SDF for HMDB0013959 (6-O-Desmethyldonepezil)

3D-SDF for HMDB0013959 (6-O-Desmethyldonepezil)

PDB for HMDB0013959 (6-O-Desmethyldonepezil)

3D PDB for HMDB0013959 (6-O-Desmethyldonepezil)

SMILES for HMDB0013959 (6-O-Desmethyldonepezil)

INCHI for HMDB0013959 (6-O-Desmethyldonepezil)

Structure for HMDB0013959 (6-O-Desmethyldonepezil)

3D Structure for HMDB0013959 (6-O-Desmethyldonepezil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra