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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:20:15 UTC

Update Date

2021-09-26 23:15:45 UTC

HMDB ID

HMDB0258661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid

Description

T-2000 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on T-2000. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dimethoxymethyl-5,5-diphenylbarbituric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 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


  Mrv1652310201622372D          

 27 29  0  0  0  0            999 V2000
   -1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  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
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  7 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0258661
     RDKit          3D
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.7693   -3.7895    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.8103   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.8774    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8545    0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.2943   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4181   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.3159   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    2.4860   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    3.4903   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.5438   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.1595   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.1351   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.0039    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.7345   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.3361   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.0102   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.0815   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.4602   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.8009   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.3826    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.1143    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.5356    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.2299    3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.5082    3.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.0739    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -1.0096    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0724    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -3.3643    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -4.4064   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -4.4619    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.4262    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -2.3973    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    2.1634   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    2.9079   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    5.3502   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    4.8672   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    4.2191   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.5011   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.6610   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -2.6013   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -3.2946   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.0991    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    1.3669   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    2.1095    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.5800    3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.2860    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.4856    2.8098 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 26  4  1  0
 19 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv1652310201622372D          

 27 29  0  0  0  0            999 V2000
   -1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  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
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  7 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258661

> <DATABASE_NAME>
hmdb

> <SMILES>
COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

> <INCHI_KEY>
RRFBTKHQZRCRSS-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O5

> <MOLECULAR_WEIGHT>
368.389

> <EXACT_MASS>
368.137221752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76910889729729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.669168435

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910121317235181

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
96.61920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258661
     RDKit          3D
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.7693   -3.7895    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.8103   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.8774    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8545    0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.2943   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4181   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.3159   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    2.4860   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    3.4903   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.5438   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.1595   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.1351   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.0039    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.7345   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.3361   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.0102   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.0815   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.4602   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.8009   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.3826    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.1143    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.5356    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.2299    3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.5082    3.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.0739    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -1.0096    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0724    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -3.3643    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -4.4064   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -4.4619    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.4262    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -2.3973    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    2.1634   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    2.9079   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    5.3502   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    4.8672   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    4.2191   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.5011   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.6610   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -2.6013   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -3.2946   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.0991    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    1.3669   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    2.1095    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.5800    3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.2860    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.4856    2.8098 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 26  4  1  0
 19 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.944  -7.520   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.611  -6.750   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.723  -4.440   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.723  -2.900   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.611  -2.130   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.057  -2.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.390  -2.900   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.724  -2.130   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.390  -4.440   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.057  -5.210   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.057  -6.750   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.724  -5.210   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.724  -6.750   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.390  -7.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.949  -1.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.531  -1.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.639  -0.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.267   1.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.214   1.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.321   0.434   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.780  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.964   0.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.687   1.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.226   1.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.042   0.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.319  -0.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16   22                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    7   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    7   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258661
HETATM    1  C1  UNL     1      -3.769  -3.790   0.441  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.897  -2.810  -0.015  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.617  -1.877   1.001  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.703  -0.855   0.514  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.244   0.294  -0.071  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.499   0.418  -0.165  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.417   1.316  -0.559  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.033   2.486  -1.161  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.294   3.490  -0.237  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.882   4.544  -0.938  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.019   1.160  -0.445  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.686   2.135  -0.869  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.677  -0.004   0.108  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.499  -0.735  -0.920  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.466  -0.336  -2.235  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.230  -1.010  -3.196  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.027  -2.082  -2.846  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.041  -2.460  -1.520  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.286  -1.801  -0.542  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.594   0.383   1.218  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.716   1.114   0.808  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.639   1.536   1.730  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.451   1.230   3.082  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.334   0.508   3.447  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.394   0.074   2.542  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.277  -1.010   0.626  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.084  -2.072   1.200  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.745  -3.364   0.779  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.029  -4.406  -0.469  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.322  -4.462   1.199  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.593  -1.426   1.278  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.221  -2.397   1.903  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.972   2.163  -1.649  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.370   2.908  -1.972  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.098   5.350  -0.233  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.188   4.867  -1.746  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.864   4.219  -1.378  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.839   0.501  -2.506  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.176  -0.661  -4.238  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.616  -2.601  -3.587  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.644  -3.295  -1.166  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.302  -2.099   0.484  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.891   1.367  -0.229  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.530   2.109   1.452  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.201   1.580   3.775  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.213   0.286   4.497  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.517  -0.486   2.810  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    7    8   11
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   35   36   37
CONECT   11   12   12   13
CONECT   13   14   20   26
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   21   25
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   45
CONECT   24   25   25   46
CONECT   25   47
CONECT   26   27   27
END

HMDB0258661
     RDKit          3D
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.7693   -3.7895    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.8103   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.8774    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8545    0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.2943   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4181   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.3159   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    2.4860   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    3.4903   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    4.5438   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.1595   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.1351   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.0039    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.7345   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.3361   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.0102   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.0815   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.4602   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.8009   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.3826    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.1143    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.5356    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.2299    3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.5082    3.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.0739    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -1.0096    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0724    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -3.3643    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -4.4064   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -4.4619    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.4262    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -2.3973    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    2.1634   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    2.9079   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    5.3502   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    4.8672   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    4.2191   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.5011   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.6610   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -2.6013   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -3.2946   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.0991    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    1.3669   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    2.1095    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.5800    3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.2860    4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.4856    2.8098 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 26  4  1  0
 19 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-D-5,5-DBA	MeSH
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid	MeSH
DMMDPB Compound	MeSH

Chemical Formula

C₂₀H₂₀N₂O₅

Average Molecular Weight

368.389

Monoisotopic Molecular Weight

368.137221752

IUPAC Name

1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

Traditional Name

1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

InChI Key

RRFBTKHQZRCRSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Barbiturate
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Pyrimidine
Dicarboximide
Urea
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen 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 (PMID: 31557052)

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
logP	2.02	ALOGPS
logP	2.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.62 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.99	30932474
DeepCCS	[M-H]-	180.632	30932474
DeepCCS	[M-2H]-	214.709	30932474
DeepCCS	[M+Na]+	189.938	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid	COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	4097.4	Standard polar	33892256
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid	COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	2331.2	Standard non polar	33892256
1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid	COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1	2567.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2965000000-6938a2f1d202981fd988	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 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 - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 10V, Positive-QTOF	splash10-014i-0009000000-474e3595d2184999eb45	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 20V, Positive-QTOF	splash10-014i-0239000000-4c1a853b426380ff1cd9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 40V, Positive-QTOF	splash10-014i-3911000000-752acada75910090c3de	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 10V, Negative-QTOF	splash10-014i-0009000000-fce5c43957d40ebf6034	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 20V, Negative-QTOF	splash10-0uyr-4394000000-36bd0d2a8faeeeeaf47d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid 40V, Negative-QTOF	splash10-0rl9-9480000000-e6c2a06a4ff977eaa905	2017-07-26	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

DB11654

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8082941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

T2000

METLIN ID

Not Available

PubChem Compound

Not Available

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 1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid (HMDB0258661)

MOL for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D MOL for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D SDF for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D-SDF for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

PDB for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D PDB for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

SMILES for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

INCHI for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

Structure for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

3D Structure for HMDB0258661 (1,3-Dimethoxymethyl-5,5-diphenylbarbituric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra