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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:58 UTC

Update Date

2019-07-23 07:14:56 UTC

HMDB ID

HMDB0060720

Secondary Accession Numbers

HMDB60720

Metabolite Identification

Common Name

2-Hydroxynevirapine glucuronide

Description

2-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 07041311542D          

 33 37  0  0  0  0            999 V2000
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    2.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3026    1.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3306    2.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6978    0.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  2  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 21 32  1  6  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0060720
     RDKit          3D
2-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.7761    3.3400    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.1382    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.7759    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.6676    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2787   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.8521    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1248   -0.0215    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.8849    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0640   -2.1741    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.1289    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.3515    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.0923   -1.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871   -2.0126   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.2106   -2.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3612    0.2748   -3.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.3288   -1.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1713    1.9113   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -0.0815    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.2437    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.3570    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.8573    1.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.5670    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    2.2026    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.6247    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    0.7949   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.0006   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -0.9778   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -1.1224   -1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.3736   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.6831   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.0001   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -3.1722    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -3.0659   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5133    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    4.2258    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    3.2966    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.3881    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.7475    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -0.4380   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.8294    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.4819   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.6231   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.2921   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.0990   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1163   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.2228    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.1560    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    1.5536    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.0998   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.6084   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -2.0207   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -3.9538    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -3.0876    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -3.7667   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.1837   -1.4476 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 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
 20  2  1  0
 29 24  1  0
 33 31  1  0
 16  6  1  0
 30 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  1
  8 39  1  6
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 16 45  1  6
 17 46  1  0
 23 47  1  0
 25 48  1  0
 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 07041311542D          

 33 37  0  0  0  0            999 V2000
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    2.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3026    1.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3306    2.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6978    0.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  2  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 21 32  1  6  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060720

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1

> <INCHI_KEY>
RNMZKTLILDCQOC-KUSYAZKWSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92722754369747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.4269136537985592

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.861201291486213

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7432553884598083

> <JCHEM_PKA_STRONGEST_BASIC>
3.696531586508877

> <JCHEM_POLAR_SURFACE_AREA>
178.05999999999997

> <JCHEM_REFRACTIVITY>
112.54329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060720
     RDKit          3D
2-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.7761    3.3400    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.1382    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.7759    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.6676    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2787   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.8521    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1248   -0.0215    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.8849    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0640   -2.1741    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.1289    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.3515    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.0923   -1.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871   -2.0126   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.2106   -2.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3612    0.2748   -3.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.3288   -1.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1713    1.9113   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -0.0815    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.2437    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.3570    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.8573    1.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.5670    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    2.2026    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.6247    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    0.7949   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.0006   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -0.9778   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -1.1224   -1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.3736   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.6831   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.0001   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -3.1722    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -3.0659   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5133    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    4.2258    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    3.2966    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.3881    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.7475    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -0.4380   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.8294    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.4819   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.6231   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.2921   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.0990   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1163   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.2228    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.1560    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    1.5536    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.0998   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.6084   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -2.0207   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -3.9538    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -3.0876    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -3.7667   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.1837   -1.4476 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 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
 20  2  1  0
 29 24  1  0
 33 31  1  0
 16  6  1  0
 30 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  1
  8 39  1  6
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 16 45  1  6
 17 46  1  0
 23 47  1  0
 25 48  1  0
 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                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       3.556  -0.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.431   1.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.302   0.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.870   6.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.330   6.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.770   1.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.898   0.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.100   4.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.370   0.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.089   4.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.432   2.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.617   4.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.303   1.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.488   2.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.713   2.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.870  -0.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.645   0.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.512   3.683   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.617   3.544   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       4.584   3.544   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.330  -0.209   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       7.100   3.165   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -3.218   5.324   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.903   2.322   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.275   6.232   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.538  -1.597   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.516  -0.821   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.117  -0.227   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.983   4.137   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.169   2.182   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    6                                                       
CONECT    3    2   10                                                       
CONECT    4    5    9                                                       
CONECT    5    4    9                                                       
CONECT    6    2   22                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   12                                                  
CONECT    9    4    5   25                                                  
CONECT   10    3   17   19                                                  
CONECT   11    7   23   32                                                  
CONECT   12    8   18   24                                                  
CONECT   13   14   15   26                                                  
CONECT   14   13   16   27                                                  
CONECT   15   13   21   28                                                  
CONECT   16   14   20   33                                                  
CONECT   17   10   22   25                                                  
CONECT   18   12   23   25                                                  
CONECT   19   10   24   29                                                  
CONECT   20   16   30   31                                                  
CONECT   21   15   32   33                                                  
CONECT   22    6   17                                                       
CONECT   23   11   18                                                       
CONECT   24   12   19                                                       
CONECT   25    9   17   18                                                  
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   11   21                                                       
CONECT   33   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0060720
HETATM    1  C1  UNL     1       0.776   3.340   2.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.633   2.138   1.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.641   1.776   1.174  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.802   0.668   0.381  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.047   0.279  -0.057  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.260   0.852   0.179  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.125  -0.022   0.857  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.788  -0.885   0.022  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.064  -2.174   0.676  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.656  -3.129   0.130  1.00  0.00           O  
HETATM   11  O4  UNL     1      -4.643  -2.351   1.985  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.082  -1.092  -1.310  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.887  -2.013  -2.021  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.174   0.211  -2.062  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.361   0.275  -3.166  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.972   1.329  -1.080  1.00  0.00           C  
HETATM   17  O7  UNL     1      -5.171   1.911  -0.672  1.00  0.00           O  
HETATM   18  N1  UNL     1       0.293  -0.082   0.007  1.00  0.00           N  
HETATM   19  C11 UNL     1       1.523   0.244   0.399  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.687   1.357   1.196  1.00  0.00           C  
HETATM   21  N2  UNL     1       2.927   1.857   1.718  1.00  0.00           N  
HETATM   22  C13 UNL     1       4.158   1.567   1.368  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.191   2.203   2.044  1.00  0.00           O  
HETATM   24  C14 UNL     1       4.604   0.625   0.319  1.00  0.00           C  
HETATM   25  C15 UNL     1       5.919   0.795  -0.033  1.00  0.00           C  
HETATM   26  C16 UNL     1       6.503  -0.001  -1.013  1.00  0.00           C  
HETATM   27  C17 UNL     1       5.739  -0.978  -1.639  1.00  0.00           C  
HETATM   28  N3  UNL     1       4.467  -1.122  -1.279  1.00  0.00           N  
HETATM   29  C18 UNL     1       3.881  -0.374  -0.342  1.00  0.00           C  
HETATM   30  N4  UNL     1       2.522  -0.683  -0.110  1.00  0.00           N  
HETATM   31  C19 UNL     1       2.062  -2.000  -0.373  1.00  0.00           C  
HETATM   32  C20 UNL     1       2.565  -3.172   0.393  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.703  -3.066  -1.118  1.00  0.00           C  
HETATM   34  H1  UNL     1      -0.134   3.513   3.063  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.841   4.226   1.760  1.00  0.00           H  
HETATM   36  H3  UNL     1       1.696   3.297   3.052  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.503   2.388   1.485  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.180   1.748   0.815  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.789  -0.438  -0.247  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.275  -2.829   2.614  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.069  -1.482  -1.206  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.742  -1.623  -2.272  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.236   0.292  -2.432  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.845   1.099  -3.238  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.354   2.116  -1.532  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.113   2.223   0.279  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.003   3.156   2.358  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.496   1.554   0.459  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.531   0.100  -1.320  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.161  -1.608  -2.400  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.914  -2.021  -0.456  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.883  -3.954   0.741  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.482  -3.088   1.019  1.00  0.00           H  
HETATM   54  H21 UNL     1       2.025  -3.767  -1.720  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.727  -3.184  -1.448  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   20
CONECT    3    4   37
CONECT    4    5   18   18
CONECT    5    6
CONECT    6    7   16   38
CONECT    7    8
CONECT    8    9   12   39
CONECT    9   10   10   11
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   46
CONECT   18   19
CONECT   19   20   20   30
CONECT   20   21
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   47
CONECT   24   25   25   29
CONECT   25   26   48
CONECT   26   27   27   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

HMDB0060720
     RDKit          3D
2-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.7761    3.3400    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.1382    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.7759    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.6676    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.2787   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.8521    0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1248   -0.0215    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.8849    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0640   -2.1741    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.1289    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.3515    1.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.0923   -1.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871   -2.0126   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.2106   -2.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3612    0.2748   -3.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.3288   -1.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1713    1.9113   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -0.0815    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.2437    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.3570    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.8573    1.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.5670    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    2.2026    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.6247    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    0.7949   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.0006   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -0.9778   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -1.1224   -1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.3736   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.6831   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.0001   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -3.1722    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -3.0659   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    3.5133    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    4.2258    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    3.2966    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.3881    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.7475    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -0.4380   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -2.8294    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.4819   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.6231   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    0.2921   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.0990   -3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1163   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.2228    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.1560    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    1.5536    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.0998   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.6084   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -2.0207   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -3.9538    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -3.0876    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -3.7667   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.1837   -1.4476 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 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
 20  2  1  0
 29 24  1  0
 33 31  1  0
 16  6  1  0
 30 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  1
  8 39  1  6
 11 40  1  0
 12 41  1  1
 13 42  1  0
 14 43  1  6
 15 44  1  0
 16 45  1  6
 17 46  1  0
 23 47  1  0
 25 48  1  0
 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
N,O-Didesvenlafaxine glucuronide	HMDB
N-Desmethyldesvenlafaxine glucuronide	HMDB

Chemical Formula

C₂₁H₂₂N₄O₈

Average Molecular Weight

458.4214

Monoisotopic Molecular Weight

458.1437637

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1

InChI Identifier

InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1

InChI Key

RNMZKTLILDCQOC-KUSYAZKWSA-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
Beta-hydroxy acid
Methylpyridine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Imidolactam
Cyclic carboximidic acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
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: HMDB0060720)

Organ

Kidney (HMDB: HMDB0060720)
Liver (HMDB: HMDB0060720)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060720)

Cellular substructure

Cytoplasm (HMDB: HMDB0060720)

Source

Endogenous

Endogenous (HMDB: HMDB0060720)

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	1.39 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	0.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.54 m³·mol⁻¹	ChemAxon
Polarizability	44.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	206.368	31661259
DarkChem	[M-H]-	200.009	31661259
DeepCCS	[M+H]+	197.583	30932474
DeepCCS	[M-H]-	195.758	30932474
DeepCCS	[M-2H]-	229.009	30932474
DeepCCS	[M+Na]+	203.189	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.28 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3336 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1329.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	371.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	221.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1021.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	370.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	164.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	176.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxynevirapine glucuronide	CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1	4685.2	Standard polar	33892256
2-Hydroxynevirapine glucuronide	CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1	3532.9	Standard non polar	33892256
2-Hydroxynevirapine glucuronide	CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1	3858.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxynevirapine glucuronide,1TMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3901.8	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3896.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3895.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3875.9	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3805.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3812.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #10	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3735.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3775.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3776.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3730.7	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3774.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #6	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3780.6	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #7	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3729.7	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #8	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3785.9	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TMS,isomer #9	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3728.8	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3747.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #10	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3702.9	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3734.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3716.9	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3725.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3697.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #6	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3697.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #7	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3732.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #8	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3685.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TMS,isomer #9	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3698.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,4TMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	3725.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,4TMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3690.8	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,4TMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3688.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,4TMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3687.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,4TMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3682.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,5TMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=NC2=C1N=C(O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1	3705.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TBDMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4094.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TBDMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4092.6	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TBDMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4089.7	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TBDMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4111.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,1TBDMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	3999.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4144.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #10	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4052.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4093.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4096.6	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4042.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4106.8	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #6	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4100.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #7	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4034.5	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #8	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4128.4	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,2TBDMS,isomer #9	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4038.7	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #1	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4176.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #10	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4127.6	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #2	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4177.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #3	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4130.2	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #4	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4160.8	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #5	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4091.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #6	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4093.3	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #7	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O)C1=CC=CN=C1N2C1CC1	4167.1	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #8	CC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4097.9	Semi standard non polar	33892256
2-Hydroxynevirapine glucuronide,3TBDMS,isomer #9	CC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=NC2=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1	4097.3	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 - 2-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9206300000-a731eb8b28fd64f65f0f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxynevirapine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0a4r-6484169000-c36eec21f7fe6bbc432b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-052f-0040900000-ae232306a8c13f74808f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-00lr-0190000000-ba33355863d8c52c3211	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-00kf-6290000000-4d608cc9ada10bbc4758	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-08fr-2340900000-1a63677f82c040cb1b8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-01su-5923500000-ace69787f4336f56caf1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-001l-6390000000-406f775a2005ea731050	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-052f-0010900000-1e10dce16ab43c9eef75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-0a5c-0016900000-bd959d38f64ece050e9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-001l-0090000000-6dda69ea3d603b86d264	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-0a59-0090700000-d020d15f8d05cdd62568	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-001i-0090200000-94d347a105a86e673783	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-001r-1091000000-6a5ffa1634e943fa05b3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

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

30778582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769929

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 2-Hydroxynevirapine glucuronide (HMDB0060720)

MOL for HMDB0060720 (2-Hydroxynevirapine glucuronide)

3D MOL for HMDB0060720 (2-Hydroxynevirapine glucuronide)

3D SDF for HMDB0060720 (2-Hydroxynevirapine glucuronide)

3D-SDF for HMDB0060720 (2-Hydroxynevirapine glucuronide)

PDB for HMDB0060720 (2-Hydroxynevirapine glucuronide)

3D PDB for HMDB0060720 (2-Hydroxynevirapine glucuronide)

SMILES for HMDB0060720 (2-Hydroxynevirapine glucuronide)

INCHI for HMDB0060720 (2-Hydroxynevirapine glucuronide)

Structure for HMDB0060720 (2-Hydroxynevirapine glucuronide)

3D Structure for HMDB0060720 (2-Hydroxynevirapine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra