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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:58:21 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0060769

Secondary Accession Numbers

HMDB60769

Metabolite Identification

Common Name

4-Hydroxyphenytoin glucuronide

Description

4-Hydroxyphenytoin glucuronide, also known as HPPH glucuronide, belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. 4-Hydroxyphenytoin glucuronide is a metabolite of phenytoin. 4-Hydroxyphenytoin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-hydroxyphenytoin glucuronide and uridine 5'-diphosphate can be biosynthesized from hydroxyphenytoin and uridine diphosphate glucuronic acid through its interaction with the enzymes UDP-glucuronosyltransferase 1-1, UDP-glucuronosyltransferase 1-4, UDP-glucuronosyltransferase 1-6, and UDP-glucuronosyltransferase 1-9. In humans, 4-hydroxyphenytoin glucuronide is involved in the metabolic disorder called the phenytoin (antiarrhythmic) action pathway. It is sometimes considered a class 1b antiarrhythmic. Aside from seizures, it is an option in the treatment of trigeminal neuralgia in the event that carbamazepine or other first-line treatment seems inappropriate. Phenytoin sodium is a commonly used antiepileptic. Phenytoin acts to suppress the abnormal brain activity seen in seizure by reducing electrical conductance among brain cells by stabilizing the inactive state of voltage-gated sodium channels.

Structure

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

  Mrv0541 07041311582D          

 32 35  0  0  1  0            999 V2000
   -3.7421    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.6652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3831    1.8367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1281    2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4450    0.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2520    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0060769
     RDKit          3D
4-Hydroxyphenytoin glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.2353   -3.5067    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.7266    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -2.9946   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.8973   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.8311   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -0.8767    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.3883   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.0631    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.2213    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    2.7211   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.0638   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.8794   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.5464    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.1934   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -0.8222   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.1781    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6038    0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1152    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1888   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.6834   -1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2878    1.7847   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.5575   -2.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    3.0708   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.4414   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8435   -1.6461   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -0.4722    0.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1816    0.5733    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -0.3739    1.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5970   -1.5540    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.8267    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4819    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -1.4808    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -3.8348   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.6662    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.7782    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    3.6349   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.4293   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.4030   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9907   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -1.3413   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.7143   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.2928   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    3.3243   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.2867   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4043   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.4615    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192    0.2256    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.4063    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -1.7403    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.6401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.0178    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.0825    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
  6 32  1  0
 32  2  1  0
 12  7  1  0
 31 13  1  0
 28 18  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  6
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

  Mrv0541 07041311582D          

 32 35  0  0  1  0            999 V2000
   -3.7421    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.6652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3831    1.8367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1281    2.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    0.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4450    0.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2520    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060769

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)C2(NC(=O)NC2=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1

> <INCHI_KEY>
RCYKZSJKDMUDIE-MXYJCWFVSA-N

> <FORMULA>
C21H20N2O9

> <MOLECULAR_WEIGHT>
444.3915

> <EXACT_MASS>
444.116880248

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.017595423964764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.10343849633333393

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.426174103521678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20855707509516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613771257

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
104.17500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060769
     RDKit          3D
4-Hydroxyphenytoin glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.2353   -3.5067    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.7266    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -2.9946   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.8973   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.8311   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -0.8767    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.3883   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.0631    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.2213    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    2.7211   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.0638   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.8794   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.5464    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.1934   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -0.8222   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.1781    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6038    0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1152    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1888   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.6834   -1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2878    1.7847   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.5575   -2.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    3.0708   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.4414   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8435   -1.6461   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -0.4722    0.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1816    0.5733    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -0.3739    1.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5970   -1.5540    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.8267    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4819    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -1.4808    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -3.8348   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.6662    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.7782    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    3.6349   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.4293   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.4030   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9907   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -1.3413   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.7143   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.2928   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    3.3243   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.2867   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4043   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.4615    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192    0.2256    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.4063    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -1.7403    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.6401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.0178    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.0825    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
  6 32  1  0
 32  2  1  0
 12  7  1  0
 31 13  1  0
 28 18  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  6
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  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  O   UNK     0      -6.985   4.253   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.955   3.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.448   3.429   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.972   4.893   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.418   2.284   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.912   2.604   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.881   1.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.625   1.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.656   0.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.180  -0.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.326  -1.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.357  -0.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.210  -1.973   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.456  -2.879   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.980  -4.343   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.885  -5.589   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.440  -4.343   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.964  -2.879   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.500  -2.403   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.241  -0.829   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.765   0.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.795   1.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.302   1.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.778  -0.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.747  -1.149   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.894   0.819   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.400   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.431   1.644   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.937   1.323   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.876  -0.965   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.382  -1.286   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.846  -2.110   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   18   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    5   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0060769
HETATM    1  O1  UNL     1       5.235  -3.507   1.743  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.628  -2.727   0.934  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.451  -2.995  -0.442  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.730  -1.897  -1.004  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.321  -1.831  -2.199  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.548  -0.877   0.021  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.308   0.388  -0.250  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.953   1.063   0.773  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.653   2.221   0.567  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.706   2.721  -0.718  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.070   2.064  -1.747  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.358   0.879  -1.518  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.113  -0.546   0.209  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.088  -1.193  -0.442  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.236  -0.822  -0.214  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.576   0.178   0.645  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.839   0.604   0.926  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.036   0.115   0.405  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.673   1.189  -0.220  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.468   0.683  -1.232  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.288   1.785  -1.763  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.096   1.558  -2.699  1.00  0.00           O  
HETATM   23  O6  UNL     1      -5.207   3.071  -1.272  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.290  -0.441  -0.667  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.844  -1.646  -1.216  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.354  -0.472   0.824  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.182   0.573   1.241  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.990  -0.374   1.479  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.597  -1.554   2.057  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.467   0.827   1.299  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.786   0.482   1.094  1.00  0.00           C  
HETATM   32  N2  UNL     1       4.035  -1.481   1.264  1.00  0.00           N  
HETATM   33  H1  UNL     1       4.774  -3.835  -0.990  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.909   0.666   1.777  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.170   2.778   1.335  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.253   3.635  -0.903  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.092   2.429  -2.768  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.877   0.403  -2.352  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.284  -1.991  -1.129  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.004  -1.341  -0.732  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.899  -0.714  -0.318  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.753   0.293  -2.015  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.345   3.324  -0.299  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.335  -0.287  -1.037  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.015  -2.404  -0.620  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.770  -1.461   1.121  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.119   0.226   1.214  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.029   0.406   2.274  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.630  -1.740   1.962  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.254   1.640   2.003  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.542   1.018   1.626  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.967  -1.083   2.223  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7   13   32
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   14   31
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   30
CONECT   17   18
CONECT   18   19   28   41
CONECT   19   20
CONECT   20   21   24   42
CONECT   21   22   22   23
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   48
CONECT   29   49
CONECT   30   31   31   50
CONECT   31   51
CONECT   32   52
END

HMDB0060769
     RDKit          3D
4-Hydroxyphenytoin glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.2353   -3.5067    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.7266    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -2.9946   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.8973   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.8311   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -0.8767    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.3883   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.0631    0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.2213    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    2.7211   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.0638   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    0.8794   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.5464    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.1934   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -0.8222   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.1781    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.6038    0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.1152    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.1888   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.6834   -1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2878    1.7847   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    1.5575   -2.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    3.0708   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.4414   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8435   -1.6461   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -0.4722    0.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1816    0.5733    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -0.3739    1.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5970   -1.5540    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.8267    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4819    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -1.4808    1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -3.8348   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.6662    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.7782    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    3.6349   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.4293   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.4030   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -1.9907   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -1.3413   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.7143   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.2928   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    3.3243   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.2867   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4043   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.4615    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192    0.2256    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    0.4063    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -1.7403    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.6401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.0178    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.0825    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
  6 32  1  0
 32  2  1  0
 12  7  1  0
 31 13  1  0
 28 18  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  6
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HPPH Glucuronide	HMDB
p-OH-PHT-Glucuronide	HMDB
5-(p-Hydroxyphenyl)-5-phenylhydantoin glucuronide	HMDB
4-Hydroxyphenytoin glucuronide	MeSH
5-Phenyl-5-(4-hydroxyphenyl)hydantoin glucuronide	MeSH

Chemical Formula

C₂₁H₂₀N₂O₉

Average Molecular Weight

444.3915

Monoisotopic Molecular Weight

444.116880248

IUPAC Name

(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)C2(NC(=O)NC2=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1

InChI Key

RCYKZSJKDMUDIE-MXYJCWFVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylhydantoins

Alternative Parents

Substituents

Diphenylmethane
5-phenylhydantoin
Phenylimidazolidine
Alpha-amino acid or derivatives
5-monosubstituted hydantoin
1-hydroxy-2-unsubstituted benzenoid
N-acyl urea
Phenol
Ureide
Monocyclic benzene moiety
Benzenoid
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

phenols (CHEBI:63804 )
imidazolidine-2,4-dione (CHEBI:63804 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060769)

Organ

Kidney (HMDB: HMDB0060769)
Liver (HMDB: HMDB0060769)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060769)

Cellular substructure

Cytoplasm (HMDB: HMDB0060769)

Source

Endogenous

Endogenous (HMDB: HMDB0060769)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Phenytoin (Antiarrhythmic) Action Pathway (PathBank: SMP0000327)

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	1.94 g/L	ALOGPS
logP	0.3	ALOGPS
logP	-0.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	174.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.18 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	4	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]+	203.015	31661259
DarkChem	[M-H]-	196.732	31661259
DeepCCS	[M+H]+	192.545	30932474
DeepCCS	[M-H]-	190.15	30932474
DeepCCS	[M-2H]-	223.035	30932474
DeepCCS	[M+Na]+	198.458	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyphenytoin glucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)C2(NC(=O)NC2=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	5199.6	Standard polar	33892256
4-Hydroxyphenytoin glucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)C2(NC(=O)NC2=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3715.8	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide	O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)C2(NC(=O)NC2=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O	4261.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyphenytoin glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4000.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3992.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@H]1O	3993.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4005.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #5	C[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC=CC=C1)C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3815.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #6	C[Si](C)(C)N1C(=O)NC(C2=CC=CC=C2)(C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C1=O	3814.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	3975.5	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3964.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O	3772.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@H]1O	3790.0	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3760.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3785.0	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #15	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C(C2=CC=CC=C2)(C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C1=O	3476.5	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3957.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3962.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	3788.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	3805.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3960.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3962.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3763.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3807.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3969.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	3483.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3974.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3758.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3806.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3774.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3811.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #16	C[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3477.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3774.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3806.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O	3481.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3968.0	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3453.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	3772.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	3809.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3967.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3772.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3805.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3764.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3796.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3992.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3494.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3853.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3487.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3500.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3509.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3785.5	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3849.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3782.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3835.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	3496.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3786.0	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3837.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3495.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3820.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3482.2	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4920.4	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3881.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3449.9	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4796.6	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3534.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3460.4	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4377.1	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3522.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3469.7	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4357.3	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3539.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3456.6	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4387.3	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3560.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3484.0	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4407.5	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3592.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3475.1	Standard non polar	33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4144.8	Standard polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4229.0	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4218.5	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@H]1O	4212.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4251.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC=CC=C1)C1=CC=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	4157.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)NC(C2=CC=CC=C2)(C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C1=O	4144.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4373.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4388.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H]1O	4311.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O)[C@H]1O	4303.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4291.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4296.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)(C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C1=O	4069.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4386.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4361.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	4339.1	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4326.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4400.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4368.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4328.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4323.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4517.5	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	4217.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4542.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4441.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4482.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4434.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4467.2	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4220.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4422.9	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4460.8	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H]1O	4206.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4503.6	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4207.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	4439.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O	4465.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)NC3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4507.3	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4423.7	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4458.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)C(=O)NC(=O)N3[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4423.4	Semi standard non polar	33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC=C(C3(C4=CC=CC=C4)NC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4457.9	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 - 4-Hydroxyphenytoin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-7309300000-1f0a976fae5c4874ae0c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0005-3643069000-961125d6ebe43fe5bc73	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyphenytoin 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 - 4-Hydroxyphenytoin glucuronide 10V, Positive-QTOF	splash10-016s-0274900000-eb5b2694736215523aec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Positive-QTOF	splash10-00kb-0973000000-1cee7cb90a3e89bc8685	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Positive-QTOF	splash10-0002-1910000000-645b4beba0fbfb0960a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Negative-QTOF	splash10-00kf-1253900000-0713caf0501b3c25a404	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Negative-QTOF	splash10-014i-5292200000-7ecc3ff4fa61591aab75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Negative-QTOF	splash10-014v-6940000000-57fb52afd637ac710975	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Positive-QTOF	splash10-0002-0001900000-114aa79b543469381429	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Positive-QTOF	splash10-0a6s-0109400000-23f630fef306e3383268	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Positive-QTOF	splash10-00di-3209100000-309b401cb159addcb3ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Negative-QTOF	splash10-00mo-0020900000-41943a878dd4dfb7ca1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Negative-QTOF	splash10-00kf-9144200000-fcea05ba047c18873ded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Negative-QTOF	splash10-000l-6910000000-0adff092b91b17079cb6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Phenytoin (Antiarrhythmic) Action 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135250

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 4-Hydroxyphenytoin glucuronide (HMDB0060769)

MOL for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

3D MOL for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

3D SDF for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

3D-SDF for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

PDB for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

3D PDB for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

SMILES for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

INCHI for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

Structure for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

3D Structure for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra