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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:49 UTC

Update Date

2019-07-23 07:15:49 UTC

HMDB ID

HMDB0061130

Secondary Accession Numbers

HMDB61130

Metabolite Identification

Common Name

8-Hydroxynevirapine glucuronide

Description

8-Hydroxynevirapine glucuronide is a metabolite of nevirapine. Nevirapine, also marketed under the trade name Viramune, is a non-nucleoside reverse transcriptase inhibitor (NNRTI) used to treat HIV-1 infection and AIDS. As with other antiretroviral drugs, HIV rapidly develops resistance if nevirapine is used alone, so recommended therapy consists of combinations of three or more antiretrovirals. (Wikipedia)

Structure

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

  Mrv0541 07221312492D          

 33 37  0  0  0  0            999 V2000
    0.0082    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -1.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1118   -3.0239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3973   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3973   -1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END

HMDB0061130
     RDKit          3D
8-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
   -5.9053    0.4497    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    0.5717    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    1.0733    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    1.1742   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.7665   -1.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    0.2742   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    0.1639    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.3284    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.4237    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.7170    2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.2087    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -0.1623    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.0322    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.0740    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.2590   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1749    1.4180   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2805    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8797    1.0953    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0758    2.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.9332    3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.3056    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5085    0.8958   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -0.4693   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5375   -1.5290   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.9593   -0.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9046   -1.8857   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.1712   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.1243   -1.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.0615   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.0786   -1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4873   -2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -0.7418   -3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9292   -2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.9800    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.9668    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.6041    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280    1.3889    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680    1.5756   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.6390    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.2751    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.3778   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.2926    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.7279    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.4815    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    0.7775    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.2484   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -1.1281   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.4047    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.7284   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3282   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.2011   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7887   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.5435   -4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -2.5202   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.5060   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 29 11  1  0
 33 31  1  0
 30  6  1  0
 25 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  8 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END

  Mrv0541 07221312492D          

 33 37  0  0  0  0            999 V2000
    0.0082    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -1.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1118   -3.0239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3973   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3973   -1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061130

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

> <INCHI_KEY>
IVZWGLRSSHUFTI-WCYOCWRHSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55191740343135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.4375608549727594

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.187808173598462

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.926978721134618

> <JCHEM_PKA_STRONGEST_BASIC>
5.057921202326674

> <JCHEM_POLAR_SURFACE_AREA>
174.57

> <JCHEM_REFRACTIVITY>
111.47469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061130
     RDKit          3D
8-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
   -5.9053    0.4497    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    0.5717    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    1.0733    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    1.1742   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.7665   -1.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    0.2742   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    0.1639    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.3284    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.4237    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.7170    2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.2087    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -0.1623    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.0322    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.0740    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.2590   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1749    1.4180   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2805    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8797    1.0953    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0758    2.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.9332    3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.3056    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5085    0.8958   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -0.4693   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5375   -1.5290   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.9593   -0.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9046   -1.8857   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.1712   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.1243   -1.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.0615   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.0786   -1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4873   -2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -0.7418   -3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9292   -2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.9800    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.9668    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.6041    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280    1.3889    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680    1.5756   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.6390    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.2751    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.3778   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.2926    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.7279    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.4815    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    0.7775    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.2484   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -1.1281   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.4047    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.7284   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3282   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.2011   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7887   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.5435   -4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -2.5202   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.5060   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 29 11  1  0
 33 31  1  0
 30  6  1  0
 25 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  8 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  N   UNK     0       0.015   0.848   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.326   0.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.356   0.164   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.015   2.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.666  -1.284   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.556   1.192   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.712  -1.253   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.491   1.268   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.668   3.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.825   3.839   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.699  -2.483   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.148  -1.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.019   0.676   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.810  -2.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.224  -1.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.973   0.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.328  -0.787   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.488  -3.328   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.509  -3.839   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.328  -0.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.809  -1.024   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.809  -2.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.142  -3.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.142  -4.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.809  -5.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.475  -4.875   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.475  -3.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.141  -5.645   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.808  -4.875   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.141  -7.185   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.809  -7.185   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.476  -5.645   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.476  -2.565   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   15                                                  
CONECT    8    3   16                                                       
CONECT    9    4   10                                                       
CONECT   10    4    9                                                       
CONECT   11    5   14                                                       
CONECT   12    5   17   18                                                  
CONECT   13    6   17                                                       
CONECT   14    7   11   19                                                  
CONECT   15    7   20                                                       
CONECT   16    8   20                                                       
CONECT   17   12   13                                                       
CONECT   18   12                                                            
CONECT   19   14                                                            
CONECT   20   15   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   22   26                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0061130
HETATM    1  C1  UNL     1      -5.905   0.450   2.868  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.642   0.572   1.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.573   1.073   0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.297   1.174  -0.844  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.091   0.767  -1.270  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.162   0.274  -0.440  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.416   0.164   0.929  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.536  -0.328   1.961  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.111  -0.424   1.927  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.513  -0.717   2.984  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.248  -0.209   0.754  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.081  -0.162   1.068  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.053   0.032   0.086  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.380   0.074   0.434  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.447   0.259  -0.424  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.175   1.418  -0.164  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.257   1.280   0.651  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.880   1.095   2.090  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.685   1.076   2.484  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.846   0.933   3.076  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.302   0.306   0.213  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.508   0.896  -0.139  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.712  -0.469  -0.971  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.538  -1.529  -1.332  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.364  -0.959  -0.484  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.905  -1.886  -1.421  1.00  0.00           O  
HETATM   27  C17 UNL     1       0.586   0.171  -1.197  1.00  0.00           C  
HETATM   28  N3  UNL     1      -0.740   0.124  -1.507  1.00  0.00           N  
HETATM   29  C18 UNL     1      -1.655  -0.061  -0.561  1.00  0.00           C  
HETATM   30  N4  UNL     1      -2.988  -0.079  -1.116  1.00  0.00           N  
HETATM   31  C19 UNL     1      -3.063  -0.487  -2.473  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.262  -0.742  -3.257  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.445  -1.929  -2.720  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.857   0.980   3.100  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.110   0.967   3.440  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.035  -0.604   3.149  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.528   1.389   0.904  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.068   1.576  -1.485  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.014  -0.639   2.808  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.413  -0.275   2.086  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.085   0.378  -1.458  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.767   2.293   0.640  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.427   1.728   3.354  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.507  -0.481   0.988  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.142   0.777   0.611  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.566   0.248  -1.801  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.395  -1.128  -1.634  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.465  -1.405   0.526  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.929  -1.728  -1.515  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.279   0.328  -2.038  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.140  -0.201  -3.055  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.291  -0.789  -2.918  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.181  -0.544  -4.367  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.867  -2.520  -1.881  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.952  -2.506  -3.504  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    7
CONECT    3    4   37
CONECT    4    5    5   38
CONECT    5    6
CONECT    6    7    7   30
CONECT    7    8
CONECT    8    9   39
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   40
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   25   41
CONECT   16   17
CONECT   17   18   21   42
CONECT   18   19   19   20
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   29   29
CONECT   29   30
CONECT   30   31
CONECT   31   32   33   51
CONECT   32   33   52   53
CONECT   33   54   55
END

HMDB0061130
     RDKit          3D
8-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
   -5.9053    0.4497    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    0.5717    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    1.0733    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    1.1742   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.7665   -1.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    0.2742   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    0.1639    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.3284    1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.4237    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.7170    2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.2087    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -0.1623    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.0322    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.0740    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.2590   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1749    1.4180   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2805    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8797    1.0953    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0758    2.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.9332    3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.3056    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5085    0.8958   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -0.4693   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5375   -1.5290   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.9593   -0.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9046   -1.8857   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.1712   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.1243   -1.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.0615   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.0786   -1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4873   -2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -0.7418   -3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9292   -2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.9800    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.9668    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.6041    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280    1.3889    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680    1.5756   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.6390    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.2751    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.3778   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.2926    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    1.7279    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.4815    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    0.7775    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.2484   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -1.1281   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.4047    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.7284   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.3282   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.2011   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7887   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.5435   -4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -2.5202   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.5060   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  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  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 29 11  1  0
 33 31  1  0
 30  6  1  0
 25 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  8 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  1
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxy, 6-methoxy duloxetine sulfuric acid	HMDB
5-Hydroxy, 6-methoxy duloxetine sulphate	HMDB
5-Hydroxy, 6-methoxy duloxetine sulphuric acid	HMDB

Chemical Formula

C₂₁H₂₂N₄O₈

Average Molecular Weight

458.4214

Monoisotopic Molecular Weight

458.1437637

IUPAC Name

(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1

InChI Identifier

InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

InChI Key

IVZWGLRSSHUFTI-WCYOCWRHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061130)

Organ

Liver (HMDB: HMDB0061130)
Kidney (HMDB: HMDB0061130)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061130)

Cellular substructure

Cytoplasm (HMDB: HMDB0061130)

Source

Endogenous

Endogenous (HMDB: HMDB0061130)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Nevirapine Metabolism Pathway (PathBank: SMP0000642)

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	3.74 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.47 m³·mol⁻¹	ChemAxon
Polarizability	44.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	202.732	31661259
DarkChem	[M-H]-	199.602	31661259
DeepCCS	[M+H]+	202.525	30932474
DeepCCS	[M-H]-	200.7	30932474
DeepCCS	[M-2H]-	233.942	30932474
DeepCCS	[M+Na]+	208.131	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.5	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	198.1	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxynevirapine glucuronide	CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1	5103.4	Standard polar	33892256
8-Hydroxynevirapine glucuronide	CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1	3602.8	Standard non polar	33892256
8-Hydroxynevirapine glucuronide	CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1	4075.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxynevirapine glucuronide,1TMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4006.8	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	4011.5	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TMS,isomer #3	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	4008.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TMS,isomer #4	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4030.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TMS,isomer #5	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	3792.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	3940.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #10	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	3694.8	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	3918.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #3	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3920.5	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #4	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	3728.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #5	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	3922.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #6	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3921.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #7	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	3728.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #8	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3923.6	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TMS,isomer #9	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3725.5	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	3905.1	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #10	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3676.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3896.8	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #3	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	3700.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #4	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3892.6	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #5	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	3692.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #6	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3695.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #7	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3894.7	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #8	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	3665.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TMS,isomer #9	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3689.7	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,4TMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C)=CN=C1N2C1CC1	3912.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,4TMS,isomer #2	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	3689.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,4TMS,isomer #3	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3692.0	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,4TMS,isomer #4	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3702.5	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,4TMS,isomer #5	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)=CN=C1N2C1CC1	3674.6	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,5TMS,isomer #1	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C)=CN=C1N2C1CC1	3728.9	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,5TMS,isomer #1	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C)=CN=C1N2C1CC1	3733.0	Standard non polar	33892256
8-Hydroxynevirapine glucuronide,5TMS,isomer #1	CC1=CC=NC2=C1N([Si](C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C)=CN=C1N2C1CC1	4771.0	Standard polar	33892256
8-Hydroxynevirapine glucuronide,1TBDMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4220.6	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TBDMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	4221.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TBDMS,isomer #3	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4220.3	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TBDMS,isomer #4	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4247.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,1TBDMS,isomer #5	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4087.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4285.6	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #10	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4130.7	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4242.1	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #3	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4243.7	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #4	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O)=CN=C1N2C1CC1	4131.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #5	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4256.8	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #6	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4246.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #7	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)=CN=C1N2C1CC1	4121.4	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #8	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4266.9	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,2TBDMS,isomer #9	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4130.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #1	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4359.1	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #10	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4186.1	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #2	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4357.9	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #3	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4200.8	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #4	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4338.7	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #5	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4173.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #6	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4182.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #7	CC1=CC=NC2=C1NC(=O)C1=CC(O[C@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4355.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #8	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[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]3O)=CN=C1N2C1CC1	4165.2	Semi standard non polar	33892256
8-Hydroxynevirapine glucuronide,3TBDMS,isomer #9	CC1=CC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)C1=CC(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)=CN=C1N2C1CC1	4173.8	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 - 8-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9118400000-a7a05c6f368a05bcc1a5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxynevirapine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-4701139000-644ea49eb1d875f7ac7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-05o3-0090600000-4b470bd74c1897d1be88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-0159-0090000000-1bbb0d8feb9db6b86895	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-00l6-4390000000-dccc34373a73b424ac72	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-0bu0-2270900000-082906c44d4658ff7443	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-001i-1291300000-411202794ed528c9222e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-053r-2390000000-27c8ea77e71c8756aa5b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-0a4l-0000900000-2b3cd07f30dc9e4ccd35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-0l0x-0018900000-f0895d06e7c830bde767	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-0006-0193100000-c4bf0ec73cc4fd8eef9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-0a4i-0120900000-5a5943a8448c295c1b66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-0540-4292500000-8f036fbf67ac16bbd6ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-000i-1091000000-4be90d27dfb43b58b459	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Nevirapine 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

30778632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770041

PDB ID

Not Available

ChEBI ID

190789

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 8-Hydroxynevirapine glucuronide (HMDB0061130)

MOL for HMDB0061130 (8-Hydroxynevirapine glucuronide)

3D MOL for HMDB0061130 (8-Hydroxynevirapine glucuronide)

3D SDF for HMDB0061130 (8-Hydroxynevirapine glucuronide)

3D-SDF for HMDB0061130 (8-Hydroxynevirapine glucuronide)

PDB for HMDB0061130 (8-Hydroxynevirapine glucuronide)

3D PDB for HMDB0061130 (8-Hydroxynevirapine glucuronide)

SMILES for HMDB0061130 (8-Hydroxynevirapine glucuronide)

INCHI for HMDB0061130 (8-Hydroxynevirapine glucuronide)

Structure for HMDB0061130 (8-Hydroxynevirapine glucuronide)

3D Structure for HMDB0061130 (8-Hydroxynevirapine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra