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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:53:52 UTC

Update Date

2021-09-14 15:47:30 UTC

HMDB ID

HMDB0060705

Secondary Accession Numbers

HMDB60705

Metabolite Identification

Common Name

12-Hydroxynevirapine glucuronide

Description

12-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 07041311532D          

 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
    1.4837    0.8510    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
    1.6673    1.6553    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
    2.0884    0.2898    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
    3.8037    2.5203    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
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0422   -1.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6842   -0.2970    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
    7.1490    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  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
    4.9306    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.2353    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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  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  9  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  5  2  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0060705
     RDKit          3D
12-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.3286   -0.0042   -3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.0211   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.3604   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -0.3810   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.0600   -1.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.2705   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.3022   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.6243   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.7305    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0632    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.7520   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.5703   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -1.3183   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1809   -1.5913   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.1327   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259   -2.3490   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.8557    0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0290   -1.5100    1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.6190    0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5229    1.1468    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    1.3615   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4687    2.6957    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5476    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.4508    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.2800    3.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.2110    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.3077    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.4730    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    0.5491    0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.9314    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.0675    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.1979    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -1.3984    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    0.2106   -4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.7796   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -1.0185   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.6066   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.6487   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2859   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3368   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -1.9018   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1009    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -1.9802    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.8679    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    1.6042    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    1.2495   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    3.1938   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.5145    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.2046    4.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0754    4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5462    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.8099   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8218    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -0.2171    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -2.1295    1.0893 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 21 11  1  0
 28 23  1  0
 32 30  1  0
 29  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
 11 39  1  0
 13 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  6
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END


  Mrv0541 07041311532D          

 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
    1.4837    0.8510    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
    1.6673    1.6553    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
    2.0884    0.2898    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
    3.8037    2.5203    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
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0422   -1.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6842   -0.2970    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
    7.1490    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  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
    4.9306    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.2353    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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  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  9  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  5  2  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060705

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1

> <INCHI_KEY>
UVZMQJUCOZEMQZ-RDPCRGLVSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.079920391289875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.5521246874535366

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213674686040996

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5723798767964245

> <JCHEM_PKA_STRONGEST_BASIC>
4.60571787955985

> <JCHEM_POLAR_SURFACE_AREA>
178.05999999999997

> <JCHEM_REFRACTIVITY>
111.83569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060705
     RDKit          3D
12-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.3286   -0.0042   -3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.0211   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.3604   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -0.3810   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.0600   -1.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.2705   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.3022   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.6243   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.7305    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0632    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.7520   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.5703   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -1.3183   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1809   -1.5913   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.1327   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259   -2.3490   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.8557    0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0290   -1.5100    1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.6190    0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5229    1.1468    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    1.3615   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4687    2.6957    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5476    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.4508    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.2800    3.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.2110    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.3077    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.4730    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    0.5491    0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.9314    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.0675    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.1979    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -1.3984    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    0.2106   -4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.7796   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -1.0185   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.6066   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.6487   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2859   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3368   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -1.9018   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1009    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -1.9802    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.8679    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    1.6042    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    1.2495   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    3.1938   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.5145    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.2046    4.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0754    4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5462    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.8099   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8218    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -0.2171    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -2.1295    1.0893 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 21 11  1  0
 28 23  1  0
 32 30  1  0
 29  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
 11 39  1  0
 13 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  6
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 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       2.770   1.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.330   6.038   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       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.100   4.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.870   6.038   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      12.278  -3.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.145  -1.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.742  -3.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.477  -0.554   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      13.345   0.718   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.074  -1.712   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       9.204   6.808   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.946  -4.602   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.681  -2.057   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.875  -4.372   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.677   2.106   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.881   0.603   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.942  -0.439   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.538  -1.597   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    5                                                       
CONECT    3    2    9                                                       
CONECT    4    6    8                                                       
CONECT    5    2   22                                                       
CONECT    6    4   23                                                       
CONECT    7   10   11                                                       
CONECT    8    1    4   12                                                  
CONECT    9    3   17   19                                                  
CONECT   10    7   11   25                                                  
CONECT   11    7   10   26                                                  
CONECT   12    8   18   24                                                  
CONECT   13   14   15   27                                                  
CONECT   14   13   16   28                                                  
CONECT   15   13   21   29                                                  
CONECT   16   14   20   32                                                  
CONECT   17    9   22   25                                                  
CONECT   18   12   23   25                                                  
CONECT   19    9   24   33                                                  
CONECT   20   16   30   31                                                  
CONECT   21   15   32   33                                                  
CONECT   22    5   17                                                       
CONECT   23    6   18                                                       
CONECT   24   12   19                                                       
CONECT   25   10   17   18                                                  
CONECT   26   11                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   20                                                            
CONECT   31   20                                                            
CONECT   32   16   21                                                       
CONECT   33   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0060705
HETATM    1  C1  UNL     1       0.329  -0.004  -3.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.609  -0.021  -2.747  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.778  -0.360  -3.396  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.972  -0.381  -2.702  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.922  -0.060  -1.397  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.837   0.270  -0.730  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.600   0.302  -1.407  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.316   0.624  -0.886  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.064   0.731   0.355  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.404   1.063   0.576  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.321   0.752  -0.476  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.321  -0.570  -0.724  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.386  -1.318  -0.409  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.181  -1.591  -1.633  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.798  -1.133  -2.721  1.00  0.00           O  
HETATM   16  O4  UNL     1      -5.326  -2.349  -1.530  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.291  -0.856   0.674  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.029  -1.510   1.880  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.251   0.619   0.954  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.523   1.147   1.193  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.673   1.361  -0.220  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.469   2.696   0.131  1.00  0.00           O  
HETATM   23  C14 UNL     1       0.728   0.548   1.565  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.069   0.451   2.690  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.549   0.280   3.902  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.927   0.211   3.961  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.700   0.308   2.845  1.00  0.00           N  
HETATM   28  C18 UNL     1       2.123   0.473   1.664  1.00  0.00           C  
HETATM   29  N4  UNL     1       3.117   0.549   0.624  1.00  0.00           N  
HETATM   30  C19 UNL     1       4.409   0.931   1.011  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.632   1.067   0.261  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.454  -0.198   1.128  1.00  0.00           C  
HETATM   33  O8  UNL     1       5.210  -1.398   0.491  1.00  0.00           O  
HETATM   34  H1  UNL     1       0.587   0.211  -4.570  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.327   0.780  -3.118  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.111  -1.018  -3.451  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.741  -0.607  -4.446  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.869  -0.649  -3.230  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.903   1.286  -1.379  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.005  -2.337  -0.086  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.227  -1.902  -1.528  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.347  -1.101   0.417  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.810  -1.980   2.245  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.634   0.868   1.846  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.906   1.604   0.411  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.269   1.249  -1.138  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.163   3.194  -0.673  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.143   0.515   2.559  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.082   0.205   4.782  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.366   0.075   4.943  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.389   1.546   1.977  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.880   0.810  -0.758  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.390   1.822   0.663  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.106  -0.217   2.027  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.491  -2.129   1.089  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   29
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   39
CONECT   12   13
CONECT   13   14   17   40
CONECT   14   15   15   16
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   47
CONECT   23   24   24   28
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27   50
CONECT   27   28   28
CONECT   28   29
CONECT   29   30
CONECT   30   31   32   51
CONECT   31   32   52   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0060705
     RDKit          3D
12-Hydroxynevirapine glucuronide
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.3286   -0.0042   -3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.0211   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.3604   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -0.3810   -2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.0600   -1.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.2705   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.3022   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.6243   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.7305    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0632    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.7520   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.5703   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -1.3183   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1809   -1.5913   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.1327   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259   -2.3490   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.8557    0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0290   -1.5100    1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.6190    0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5229    1.1468    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    1.3615   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4687    2.6957    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5476    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.4508    2.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.2800    3.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.2110    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.3077    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.4730    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    0.5491    0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.9314    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.0675    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.1979    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -1.3984    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    0.2106   -4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.7796   -3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -1.0185   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.6066   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -0.6487   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2859   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3368   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -1.9018   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.1009    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -1.9802    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.8679    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    1.6042    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    1.2495   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    3.1938   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.5145    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.2046    4.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0754    4.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5462    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.8099   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8218    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -0.2171    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -2.1295    1.0893 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  2  1  0
 21 11  1  0
 28 23  1  0
 32 30  1  0
 29  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
 11 39  1  0
 13 40  1  1
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  6
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₄O₈

Average Molecular Weight

458.4214

Monoisotopic Molecular Weight

458.1437637

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1

InChI Identifier

InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1

InChI Key

UVZMQJUCOZEMQZ-RDPCRGLVSA-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
Alkyldiarylamine
Glycosyl compound
O-glycosyl compound
Pyrido-para-diazepine
Beta-hydroxy acid
Methylpyridine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Imidolactone
Imidolactam
Heteroaromatic compound
Secondary alcohol
Cyclopropanol
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
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: HMDB0060705)

Organ

Kidney (HMDB: HMDB0060705)
Liver (HMDB: HMDB0060705)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060705)

Cellular substructure

Cytoplasm (HMDB: HMDB0060705)

Source

Endogenous

Endogenous (HMDB: HMDB0060705)

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	1.45 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-1.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	4.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.84 m³·mol⁻¹	ChemAxon
Polarizability	44.08 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]+	199.35	31661259
DarkChem	[M-H]-	187.828	31661259
DeepCCS	[M+H]+	211.378	30932474
DeepCCS	[M-H]-	209.483	30932474
DeepCCS	[M-2H]-	242.723	30932474
DeepCCS	[M+Na]+	217.002	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.5	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.	2.31 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6782 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	562.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	282.2 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	333.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	506.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	595.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	64.3 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	895.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	469.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.9 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	338.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxynevirapine glucuronide	CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1	4779.1	Standard polar	33892256
12-Hydroxynevirapine glucuronide	CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1	3466.9	Standard non polar	33892256
12-Hydroxynevirapine glucuronide	CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1	3918.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Hydroxynevirapine glucuronide,1TMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3801.4	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3803.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3811.6	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3715.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3787.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3679.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #10	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3655.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3717.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3724.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3694.1	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3676.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #6	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3737.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #7	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3693.6	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #8	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3679.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TMS,isomer #9	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3698.6	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O	3648.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #10	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3630.4	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3657.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3632.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3703.9	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3647.9	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #6	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3659.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #7	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3661.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #8	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3607.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TMS,isomer #9	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3668.6	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,4TMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O	3661.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,4TMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3606.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,4TMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3617.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,4TMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3654.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,4TMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3616.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,5TMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C	3642.4	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TBDMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3931.1	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TBDMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3942.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TBDMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	3942.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TBDMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O	3919.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,1TBDMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	3949.4	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O	3980.2	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #10	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	3971.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O	3976.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	3987.6	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	3976.9	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O	3972.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #6	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	4002.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #7	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	3986.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #8	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	3991.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,2TBDMS,isomer #9	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	3986.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #1	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O	4029.8	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #10	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4047.5	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #2	CC1=CC=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	4057.1	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #3	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4030.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #4	CC1=CC=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	4056.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #5	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4017.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #6	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4030.3	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #7	CC1=CC=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O	4054.0	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #8	CC1=CC=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4012.7	Semi standard non polar	33892256
12-Hydroxynevirapine glucuronide,3TBDMS,isomer #9	CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C	4042.8	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 - 12-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9316800000-d96dd4aace090a4e7ee9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Hydroxynevirapine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0a4r-5261049000-d43cc6f3459aa48de843	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-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 - 12-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-0006-0030900000-500d28d5628f38d3c6c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-014i-0190100000-88665b3063b67868de3b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-0aor-3090000000-905144dc1d7153e1ff49	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-0bt9-1121900000-e12fed92493fe1b0bee6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-0gzj-6747900000-d15a990f677806f2cbba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-001i-6390000000-0152d71f8d201776e7d0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Negative-QTOF	splash10-0a4i-0010900000-d3e1b5e96cf801634eaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Negative-QTOF	splash10-0bu0-0193400000-b7ac734a047a666f2a6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Negative-QTOF	splash10-00di-1090100000-446733a22017a4c98c44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Positive-QTOF	splash10-06r6-0200900000-a99d3af66ea75f78a584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Positive-QTOF	splash10-06sl-0138900000-58ec7d4873e225760587	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Positive-QTOF	splash10-004i-1291000000-3644b9c53a78fe4b3efe	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

35031769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769925

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 12-Hydroxynevirapine glucuronide (HMDB0060705)

MOL for HMDB0060705 (12-Hydroxynevirapine glucuronide)

3D MOL for HMDB0060705 (12-Hydroxynevirapine glucuronide)

3D SDF for HMDB0060705 (12-Hydroxynevirapine glucuronide)

3D-SDF for HMDB0060705 (12-Hydroxynevirapine glucuronide)

PDB for HMDB0060705 (12-Hydroxynevirapine glucuronide)

3D PDB for HMDB0060705 (12-Hydroxynevirapine glucuronide)

SMILES for HMDB0060705 (12-Hydroxynevirapine glucuronide)

INCHI for HMDB0060705 (12-Hydroxynevirapine glucuronide)

Structure for HMDB0060705 (12-Hydroxynevirapine glucuronide)

3D Structure for HMDB0060705 (12-Hydroxynevirapine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra