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Showing metabocard for 4-Hydroxyphenytoin glucuronide (HMDB0060769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:58:21 UTC
Update Date2021-09-14 15:39:01 UTC
HMDB IDHMDB0060769
Secondary Accession Numbers
  • HMDB60769
Metabolite Identification
Common Name4-Hydroxyphenytoin glucuronide
Description4-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
Data?1563866103
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060769 (4-Hydroxyphenytoin glucuronide)


  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
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 23 24  1  0  0  0  0
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  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
Download

3D MOL for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

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
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    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
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  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
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 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
Download

3D SDF for HMDB0060769 (4-Hydroxyphenytoin glucuronide)


  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

$$$$
Download

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

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
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PDB for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

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
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3D PDB for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

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
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SMILES for HMDB0060769 (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
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INCHI for HMDB0060769 (4-Hydroxyphenytoin glucuronide)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HPPH GlucuronideHMDB
p-OH-PHT-GlucuronideHMDB
5-(p-Hydroxyphenyl)-5-phenylhydantoin glucuronideHMDB
4-Hydroxyphenytoin glucuronideMeSH
5-Phenyl-5-(4-hydroxyphenyl)hydantoin glucuronideMeSH
Chemical FormulaC21H20N2O9
Average Molecular Weight444.3915
Monoisotopic Molecular Weight444.116880248
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 NumberNot 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 KeyRCYKZSJKDMUDIE-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentPhenylhydantoins
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.94 g/LALOGPS
logP0.3ALOGPS
logP-0.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area174.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.18 m³·mol⁻¹ChemAxon
Polarizability42.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+203.01531661259
DarkChem[M-H]-196.73231661259
DeepCCS[M+H]+192.54530932474
DeepCCS[M-H]-190.1530932474
DeepCCS[M-2H]-223.03530932474
DeepCCS[M+Na]+198.45830932474
AllCCS[M+H]+201.832859911
AllCCS[M+H-H2O]+199.432859911
AllCCS[M+NH4]+203.932859911
AllCCS[M+Na]+204.632859911
AllCCS[M-H]-197.432859911
AllCCS[M+Na-2H]-197.732859911
AllCCS[M+HCOO]-198.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenytoin glucuronideO[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)=O5199.6Standard polar33892256
4-Hydroxyphenytoin glucuronideO[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)=O3715.8Standard non polar33892256
4-Hydroxyphenytoin glucuronideO[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)=O4261.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenytoin glucuronide,1TMS,isomer #1C[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]1O4000.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #2C[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]1O3992.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #3C[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]1O3993.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #4C[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]1O4005.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #5C[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=C13815.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TMS,isomer #6C[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=O3814.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #1C[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]1O3975.5Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #10C[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)C3964.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #11C[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]1O3772.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #12C[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]1O3790.0Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #13C[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]1O3760.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #14C[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]1O3785.0Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #15C[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=O3476.5Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #2C[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]1O3957.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #3C[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)C3962.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #4C[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]1O3788.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #5C[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]1O3805.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #6C[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]1O3960.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #7C[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]1O3962.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #8C[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]1O3763.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TMS,isomer #9C[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]1O3807.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #1C[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]1O3969.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #10C[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]1O3483.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #11C[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)C3974.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #12C[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]1O3758.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #13C[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]1O3806.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #14C[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]1O3774.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #15C[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]1O3811.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #16C[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]1O3477.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #17C[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)C3774.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #18C[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)C3806.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #19C[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]1O3481.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #2C[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)C3968.0Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #20C[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]1O3453.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #3C[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]1O3772.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #4C[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]1O3809.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #5C[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)C3967.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #6C[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]1O3772.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #7C[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]1O3805.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #8C[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)C3764.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TMS,isomer #9C[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)C3796.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #1C[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)C3992.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #10C[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)C3494.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #11C[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)C3797.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #12C[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)C3853.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #13C[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]1O3487.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #14C[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]1O3500.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #15C[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)C3509.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #2C[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]1O3785.5Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #3C[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]1O3849.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #4C[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)C3782.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #5C[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)C3835.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #6C[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]1O3496.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #7C[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)C3786.0Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #8C[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)C3837.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,4TMS,isomer #9C[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]1O3495.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1C[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)C3820.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1C[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)C3482.2Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #1C[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)C4920.4Standard polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2C[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)C3881.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2C[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)C3449.9Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #2C[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)C4796.6Standard polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3C[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]1O3534.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3C[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]1O3460.4Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #3C[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]1O4377.1Standard polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4C[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)C3522.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4C[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)C3469.7Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #4C[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)C4357.3Standard polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5C[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)C3539.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5C[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)C3456.6Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #5C[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)C4387.3Standard polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6C[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)C3560.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6C[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)C3484.0Standard non polar33892256
4-Hydroxyphenytoin glucuronide,5TMS,isomer #6C[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)C4407.5Standard polar33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1C[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)C3592.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1C[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)C3475.1Standard non polar33892256
4-Hydroxyphenytoin glucuronide,6TMS,isomer #1C[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)C4144.8Standard polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #1CC(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]1O4229.0Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #2CC(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]1O4218.5Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #3CC(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]1O4212.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #4CC(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]1O4251.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #5CC(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=C14157.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,1TBDMS,isomer #6CC(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=O4144.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #1CC(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]1O4373.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #10CC(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)C4388.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #11CC(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]1O4311.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #12CC(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]1O4303.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #13CC(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]1O4291.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #14CC(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]1O4296.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #15CC(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=O4069.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #2CC(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]1O4386.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #3CC(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)C4361.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #4CC(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]1O4339.1Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #5CC(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]1O4326.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #6CC(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]1O4400.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #7CC(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]1O4368.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #8CC(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]1O4328.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,2TBDMS,isomer #9CC(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]1O4323.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #1CC(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]1O4517.5Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #10CC(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]1O4217.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #11CC(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)C4542.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #12CC(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]1O4441.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #13CC(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]1O4482.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #14CC(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]1O4434.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #15CC(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]1O4467.2Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #16CC(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]1O4220.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #17CC(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)C4422.9Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #18CC(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)C4460.8Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #19CC(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]1O4206.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #2CC(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)C4503.6Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #20CC(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]1O4207.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #3CC(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]1O4439.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #4CC(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]1O4465.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #5CC(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)C4507.3Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #6CC(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]1O4423.7Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #7CC(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]1O4458.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #8CC(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)C4423.4Semi standard non polar33892256
4-Hydroxyphenytoin glucuronide,3TBDMS,isomer #9CC(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)C4457.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-7309300000-1f0a976fae5c4874ae0c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-0005-3643069000-961125d6ebe43fe5bc732017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenytoin glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Positive-QTOFsplash10-016s-0274900000-eb5b2694736215523aec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Positive-QTOFsplash10-00kb-0973000000-1cee7cb90a3e89bc86852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Positive-QTOFsplash10-0002-1910000000-645b4beba0fbfb0960a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Negative-QTOFsplash10-00kf-1253900000-0713caf0501b3c25a4042017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Negative-QTOFsplash10-014i-5292200000-7ecc3ff4fa61591aab752017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Negative-QTOFsplash10-014v-6940000000-57fb52afd637ac7109752017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Positive-QTOFsplash10-0002-0001900000-114aa79b5434693814292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Positive-QTOFsplash10-0a6s-0109400000-23f630fef306e33832682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Positive-QTOFsplash10-00di-3209100000-309b401cb159addcb3ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 10V, Negative-QTOFsplash10-00mo-0020900000-41943a878dd4dfb7ca1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 20V, Negative-QTOFsplash10-00kf-9144200000-fcea05ba047c18873ded2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenytoin glucuronide 40V, Negative-QTOFsplash10-000l-6910000000-0adff092b91b17079cb62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135250
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available