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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:58:11 UTC

Update Date

2021-09-26 23:04:36 UTC

HMDB ID

HMDB0252183

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Febarbamate

Description

Febarbamate, also known as febarbamic acid or g-tril, belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on Febarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Febarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Febarbamate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306031609512D          

 29 30  0  0  0  0            999 V2000
    2.9366   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0252183
     RDKit          3D
Febarbamate
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.3425   -0.7539   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2044   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -0.4574    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.6503    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.4950    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.3374   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.0200   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.0209   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.4782   -1.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.8433   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -2.7376   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.1882   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.4141    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -1.9677    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.0281    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.4084    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.3578    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8025   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.8459    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    2.5762   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172    2.2208   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.1609   -2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.4393   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    0.4018   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    1.6403   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.7978    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.2977    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    2.0988    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.0602    2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.0087   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.3145   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -1.6831   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.0489   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.6212   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.2037    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -0.9196    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -2.4765    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.0742    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -1.9488   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -1.9077    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.5197   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.5960   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.0263   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.9278    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.1621    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4749    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.3826    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.1780    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4525    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.2107    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    3.4034    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285    2.7949   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.8870   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.4054   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.3330   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.9326    3.1957 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  3
 27 29  1  0
 24  9  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
M  END


  Mrv1652306031609512D          

 29 30  0  0  0  0            999 V2000
    2.9366   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)

> <INCHI_KEY>
QHZQILHUJDRDAI-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O6

> <MOLECULAR_WEIGHT>
405.451

> <EXACT_MASS>
405.189985601

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.073744240234845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-butoxy-3-(5-ethyl-4-hydroxy-2,6-dioxo-5-phenyl-1,2,5,6-tetrahydropyrimidin-1-yl)propan-2-yl]oxy}carboximidic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.8910737072658492

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4779903669270213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7200970541124

> <JCHEM_PKA_STRONGEST_BASIC>
11.569413656355637

> <JCHEM_POLAR_SURFACE_AREA>
132.51000000000002

> <JCHEM_REFRACTIVITY>
114.878

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
getril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252183
     RDKit          3D
Febarbamate
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.3425   -0.7539   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2044   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -0.4574    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.6503    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.4950    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.3374   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.0200   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.0209   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.4782   -1.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.8433   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -2.7376   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.1882   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.4141    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -1.9677    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.0281    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.4084    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.3578    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8025   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.8459    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    2.5762   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172    2.2208   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.1609   -2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.4393   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    0.4018   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    1.6403   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.7978    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.2977    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    2.0988    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.0602    2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.0087   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.3145   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -1.6831   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.0489   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.6212   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.2037    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -0.9196    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -2.4765    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.0742    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -1.9488   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -1.9077    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.5197   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.5960   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.0263   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.9278    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.1621    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4749    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.3826    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.1780    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4525    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.2107    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    3.4034    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285    2.7949   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.8870   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.4054   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.3330   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.9326    3.1957 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  3
 27 29  1  0
 24  9  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.482  -3.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.161   0.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.490  -2.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.185   2.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.617   6.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.067   5.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.137   6.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.039   3.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.108   5.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.010  -1.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.051  -0.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.531  -1.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.559   4.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.043  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.539   4.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.035   1.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.059  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.555   2.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.531   3.032   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.067  -1.916   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.051   3.905   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      13.547   1.285   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      12.035   5.651   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.027   0.412   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.563  -4.535   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.067   2.159   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.522  -2.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.547  -2.789   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   20                                                       
CONECT    5    3   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   14                                                       
CONECT   10    8   14                                                       
CONECT   11    5   28                                                       
CONECT   12   15   23                                                       
CONECT   13   15   28                                                       
CONECT   14    9   10   20                                                  
CONECT   15   12   13   29                                                  
CONECT   16   20   22   24                                                  
CONECT   17   20   23   25                                                  
CONECT   18   21   26   29                                                  
CONECT   19   22   23   27                                                  
CONECT   20    4   14   16   17                                             
CONECT   21   18                                                            
CONECT   22   16   19                                                       
CONECT   23   12   17   19                                                  
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   11   13                                                       
CONECT   29   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0252183
HETATM    1  C1  UNL     1       6.342  -0.754  -1.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.631   0.204  -0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.275  -0.457   0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.323  -1.650   0.659  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.204  -1.495   0.156  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.069  -1.337  -0.355  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.482   0.020  -0.665  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.289  -0.021  -1.582  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.930  -0.478  -1.002  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.304  -1.843  -1.045  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.607  -2.738  -1.605  1.00  0.00           O  
HETATM   12  N2  UNL     1      -2.536  -2.188  -0.416  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.338  -1.414   0.180  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.534  -1.968   0.750  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.090   0.028   0.311  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.101   0.408   1.777  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.049  -0.358   2.557  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.201   0.803  -0.340  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.773   1.846   0.302  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.798   2.576  -0.288  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.217   2.221  -1.530  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.639   1.161  -2.186  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.624   0.439  -1.601  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.822   0.402  -0.340  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.466   1.640  -0.319  1.00  0.00           O  
HETATM   26  O5  UNL     1       1.317   0.798   0.444  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.246   1.298   1.317  1.00  0.00           C  
HETATM   28  N3  UNL     1       3.136   2.099   0.775  1.00  0.00           N  
HETATM   29  O6  UNL     1       2.346   1.060   2.667  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.734  -1.009  -2.245  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.306  -0.314  -1.708  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.606  -1.683  -0.794  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.309   1.049  -0.188  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.715   0.621  -0.904  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.902   0.204   1.646  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.210  -0.920   1.274  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.005  -2.476   0.217  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.250  -2.074   1.743  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.917  -1.949  -1.351  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.269  -1.908   0.274  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.290   0.520  -1.303  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.591  -0.596  -2.481  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.125   1.026  -1.945  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.764  -2.928   0.602  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.080   0.162   2.193  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.882   1.475   1.949  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.966  -1.383   2.152  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.092   0.178   2.620  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.431  -0.453   3.595  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.514   2.211   1.305  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.257   3.403   0.212  1.00  0.00           H  
HETATM   52  H23 UNL     1      -7.029   2.795  -2.003  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.985   0.887  -3.182  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.171  -0.405  -2.136  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.133   2.333  -0.235  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.175   0.933   3.196  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6
CONECT    6    7   39   40
CONECT    7    8   26   41
CONECT    8    9   42   43
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   44
CONECT   15   16   18   24
CONECT   16   17   45   46
CONECT   17   47   48   49
CONECT   18   19   19   23
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   54
CONECT   24   25   25
CONECT   26   27
CONECT   27   28   28   29
CONECT   28   55
CONECT   29   56
END

HMDB0252183
     RDKit          3D
Febarbamate
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.3425   -0.7539   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2044   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -0.4574    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.6503    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.4950    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.3374   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.0200   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.0209   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.4782   -1.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.8433   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -2.7376   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.1882   -0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.4141    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -1.9677    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.0281    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.4084    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.3578    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.8025   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.8459    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    2.5762   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172    2.2208   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.1609   -2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.4393   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    0.4018   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    1.6403   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.7978    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.2977    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    2.0988    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.0602    2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -1.0087   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.3145   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -1.6831   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.0489   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.6212   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.2037    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -0.9196    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -2.4765    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.0742    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -1.9488   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -1.9077    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.5197   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.5960   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.0263   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.9278    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.1621    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4749    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.3826    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.1780    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4525    3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.2107    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    3.4034    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285    2.7949   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.8870   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.4054   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.3330   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.9326    3.1957 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  3
 27 29  1  0
 24  9  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Febarbamic acid	Generator
1-(3-Butoxy-2-carbamoyloxypropyl)-5-ethyl-5-phenyl-(1H,3H,5H)-pyrimidine-2,4,6-trione	MeSH
5-Ethyl-1-(3-butoxy-2-carbamoyloxypropyl)-5-barbituric acid	MeSH
g-Tril	MeSH
Phenobamate	MeSH
go-560Phenobamate	ChEMBL
go-560Phenobamic acid	Generator

Chemical Formula

C₂₀H₂₇N₃O₆

Average Molecular Weight

405.451

Monoisotopic Molecular Weight

405.189985601

IUPAC Name

{[1-butoxy-3-(5-ethyl-4-hydroxy-2,6-dioxo-5-phenyl-1,2,5,6-tetrahydropyrimidin-1-yl)propan-2-yl]oxy}carboximidic acid

Traditional Name

getril

CAS Registry Number

Not Available

SMILES

CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N

InChI Identifier

InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)

InChI Key

QHZQILHUJDRDAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
N-acyl urea
Ureide
Monocyclic benzene moiety
1,3-diazinane
Benzenoid
Dicarboximide
Carbamic acid ester
Carbonic acid derivative
Urea
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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
logP	1.51	ALOGPS
logP	0.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	11.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.88 m³·mol⁻¹	ChemAxon
Polarizability	42.07 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
DeepCCS	[M+H]+	198.235	30932474
DeepCCS	[M-H]-	195.667	30932474
DeepCCS	[M-2H]-	230.473	30932474
DeepCCS	[M+Na]+	206.639	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Febarbamate	CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N	4541.4	Standard polar	33892256
Febarbamate	CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N	2642.9	Standard non polar	33892256
Febarbamate	CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N	2921.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Febarbamate,3TMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C)O[Si](C)(C)C	2842.6	Semi standard non polar	33892256
Febarbamate,3TMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C)O[Si](C)(C)C	2716.7	Standard non polar	33892256
Febarbamate,3TMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C)O[Si](C)(C)C	4054.9	Standard polar	33892256
Febarbamate,3TBDMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C(C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3386.4	Semi standard non polar	33892256
Febarbamate,3TBDMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C(C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3232.5	Standard non polar	33892256
Febarbamate,3TBDMS,isomer #1	CCCCOCC(CN1C(=O)N=C(O[Si](C)(C)C(C)(C)C)C(CC)(C2=CC=CC=C2)C1=O)OC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4158.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5292000000-b5b1e242da82d70b9a25	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Febarbamate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Febarbamate 10V, Positive-QTOF	splash10-08fr-9107400000-153e1a56b5593f54f0e4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 20V, Positive-QTOF	splash10-08fs-3942000000-7ab510b5c6f14485b840	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 40V, Positive-QTOF	splash10-014l-9520000000-469b2c51dbd3b78b1d92	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 10V, Negative-QTOF	splash10-0006-9125100000-25446d0fa63bcfdb966c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 20V, Negative-QTOF	splash10-0006-9432000000-793c7c7d01d40f5bfeff	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 40V, Negative-QTOF	splash10-01ox-9620000000-9c8c833e4005aec9995e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 10V, Positive-QTOF	splash10-0a4i-0006900000-4e8fc227ba6cb6f16007	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 20V, Positive-QTOF	splash10-024l-0197000000-05829b3ba9fc76ba7851	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 40V, Positive-QTOF	splash10-00dl-4391000000-5b69b58450d254f1d261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 10V, Negative-QTOF	splash10-0ik9-0009200000-cbe347a8fca235f3af17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 20V, Negative-QTOF	splash10-01po-1129000000-96830fca0819f1f779b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Febarbamate 40V, Negative-QTOF	splash10-0006-9251000000-a3adf39e241c2b078f68	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13303

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Febarbamate

METLIN ID

Not Available

PubChem Compound

25803

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Febarbamate (HMDB0252183)

MOL for HMDB0252183 (Febarbamate)

3D MOL for HMDB0252183 (Febarbamate)

3D SDF for HMDB0252183 (Febarbamate)

3D-SDF for HMDB0252183 (Febarbamate)

PDB for HMDB0252183 (Febarbamate)

3D PDB for HMDB0252183 (Febarbamate)

SMILES for HMDB0252183 (Febarbamate)

INCHI for HMDB0252183 (Febarbamate)

Structure for HMDB0252183 (Febarbamate)

3D Structure for HMDB0252183 (Febarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra