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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:34 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0061174

Secondary Accession Numbers

HMDB61174

Metabolite Identification

Common Name

p-Hydroxyl-ethotoin

Description

p-Hydroxyl-ethotoin is a metabolite of ethotoin. Ethotoin (marketed as Peganone by Ovation) is an anticonvulsant drug used in the treatment of epilepsy. It is a hydantoin, similar to phenytoin. Ethotoin lacks phenytoin's side effects of gingival hyperplasia and hirsutism, however it is less effective. This, combined with the need for frequent dosing has limited its usefulness. Ethotoin is no longer widely used. (Wikipedia)

Structure

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

HMDB0061174
     RDKit          3D
p-Hydroxyl-ethotoin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9414    0.9205   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.1787    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -0.4166    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.7086   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -2.5599   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.8226   -0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.8516    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.3333    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.0403   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.5136   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6285   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    1.1163   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.2486    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.2308    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    0.2431    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.4725    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.6836   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1835   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.4755   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.6605    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.8495    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.4762   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.2046    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.0502   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.8148   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    2.1323   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.3306    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.5169    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15  3  1  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

  Mrv0541 07221312522D          

 16 17  0  0  0  0            999 V2000
   -4.3018    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061174

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)

> <INCHI_KEY>
UUBDNHDPPHJUHB-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.808917484987823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.7631276360000001

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.397649168128282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.462486595754669

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95921774249024

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
57.0302

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061174
     RDKit          3D
p-Hydroxyl-ethotoin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9414    0.9205   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.1787    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -0.4166    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.7086   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -2.5599   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.8226   -0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.8516    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.3333    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.0403   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.5136   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6285   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    1.1163   -0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.2486    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.2308    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    0.2431    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.4725    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.6836   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1835   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.4755   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.6605    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.8495    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.4762   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.2046    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.0502   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.8148   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    2.1323   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.3306    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.5169    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15  3  1  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -8.030   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.030   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.030   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.276  -0.905   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -8.800  -2.370   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.260  -2.370   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.784  -0.905   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0     -10.740  -0.429   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.355  -3.616   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.570  -3.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.800  -5.037   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    4    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12    8   11                                                       
CONECT   13    9                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0061174
HETATM    1  C1  UNL     1      -3.941   0.921  -0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.549   0.179   0.399  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.238  -0.417   0.225  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.911  -1.709  -0.280  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.772  -2.560  -0.666  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.496  -1.823  -0.255  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.014  -0.852   0.676  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.329  -0.333   0.333  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.696   0.040  -0.919  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.970   0.514  -1.152  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.913   0.628  -0.149  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.204   1.116  -0.426  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.541   0.249   1.127  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.247  -0.231   1.357  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.025   0.243   0.552  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.801   1.473   0.712  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.161   1.684  -1.140  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.015   0.184  -1.667  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.875   1.476  -0.670  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.270  -0.660   0.507  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.611   0.850   1.265  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.064  -2.476  -0.801  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.077  -1.205   1.725  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.949  -0.050  -1.716  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.277   0.815  -2.143  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.301   2.132  -0.335  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.265   0.331   1.928  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.999  -0.517   2.371  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7   22
CONECT    7    8   15   23
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   16
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂N₂O₃

Average Molecular Weight

220.2246

Monoisotopic Molecular Weight

220.08479226

IUPAC Name

3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

Traditional Name

3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)

InChI Key

UUBDNHDPPHJUHB-UHFFFAOYSA-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

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061174)

Organ

Liver (HMDB: HMDB0061174)
Kidney (HMDB: HMDB0061174)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061174)

Cellular substructure

Cytoplasm (HMDB: HMDB0061174)

Source

Endogenous

Endogenous (HMDB: HMDB0061174)

Process

Not Available

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	8.65 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.76	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.03 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	151.519	31661259
DarkChem	[M-H]-	151.518	31661259
DeepCCS	[M+H]+	150.505	30932474
DeepCCS	[M-H]-	148.11	30932474
DeepCCS	[M-2H]-	181.205	30932474
DeepCCS	[M+Na]+	156.5	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	151.0	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyl-ethotoin	CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1	3398.2	Standard polar	33892256
p-Hydroxyl-ethotoin	CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1	2226.0	Standard non polar	33892256
p-Hydroxyl-ethotoin	CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1	2240.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyl-ethotoin,1TMS,isomer #1	CCN1C(=O)NC(C2=CC=C(O[Si](C)(C)C)C=C2)C1=O	2317.2	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,1TMS,isomer #2	CCN1C(=O)C(C2=CC=C(O)C=C2)N([Si](C)(C)C)C1=O	2081.4	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,2TMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O	2116.9	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,2TMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O	2211.8	Standard non polar	33892256
p-Hydroxyl-ethotoin,2TMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)C1=O	2683.2	Standard polar	33892256
p-Hydroxyl-ethotoin,1TBDMS,isomer #1	CCN1C(=O)NC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1=O	2566.0	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	2379.8	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	2589.1	Semi standard non polar	33892256
p-Hydroxyl-ethotoin,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	2669.4	Standard non polar	33892256
p-Hydroxyl-ethotoin,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	2846.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyl-ethotoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-2910000000-20da332470ad6599c7f1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyl-ethotoin GC-MS (1 TMS) - 70eV, Positive	splash10-004l-4980000000-6fe8f27ba3f8844e51c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyl-ethotoin 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 - p-Hydroxyl-ethotoin 10V, Positive-QTOF	splash10-00di-0590000000-5d6b14daf520ae574a25	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Positive-QTOF	splash10-00di-1910000000-80bc58b75555e347de0c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Positive-QTOF	splash10-05fu-7900000000-dc563b51f07542b480d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Negative-QTOF	splash10-014i-0590000000-c45e1aa4f447f80df06a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Negative-QTOF	splash10-006x-6930000000-c5ae938c221757bb6c40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Negative-QTOF	splash10-006x-9700000000-a7a8910b957e82d78c53	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Positive-QTOF	splash10-00di-0390000000-670b4800bc5698c7a3eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Positive-QTOF	splash10-05i3-1920000000-e2326e3f852a8136c4ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Positive-QTOF	splash10-0ab9-8900000000-c8c28359dee7339c7079	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 10V, Negative-QTOF	splash10-014i-1190000000-44ae2746ca3d7979e115	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 20V, Negative-QTOF	splash10-0006-4910000000-5a05c089090c2d960f0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyl-ethotoin 40V, Negative-QTOF	splash10-006x-9500000000-1ff3ad01952380e8efc9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

71396710

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 p-Hydroxyl-ethotoin (HMDB0061174)

MOL for HMDB0061174 (p-Hydroxyl-ethotoin)

3D MOL for HMDB0061174 (p-Hydroxyl-ethotoin)

3D SDF for HMDB0061174 (p-Hydroxyl-ethotoin)

3D-SDF for HMDB0061174 (p-Hydroxyl-ethotoin)

PDB for HMDB0061174 (p-Hydroxyl-ethotoin)

3D PDB for HMDB0061174 (p-Hydroxyl-ethotoin)

SMILES for HMDB0061174 (p-Hydroxyl-ethotoin)

INCHI for HMDB0061174 (p-Hydroxyl-ethotoin)

Structure for HMDB0061174 (p-Hydroxyl-ethotoin)

3D Structure for HMDB0061174 (p-Hydroxyl-ethotoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra