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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:26 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249236

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol

Description

5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton. Based on a literature review very few articles have been published on 5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 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


  Mrv1652309112105442D          

 29 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  6  1  4  0  0  0
 14 15  2  0  0  0  0
 15 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0249236
     RDKit          3D
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.2588    0.8355    3.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.5574    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.4674    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.6609    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.9008    1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -0.5810   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.7497   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.0340   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.1842   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -1.4803   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.4906   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.6823   -3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    0.6373   -1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.7813   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.4558   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6180    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.9247    1.1479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4822    0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.4257    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.0373    3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.5909    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6630    0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.2894   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.2137   -2.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.0996   -0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.1875   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.6970   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.1935    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0309    1.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.0447    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.9546    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.5639    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.8407    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.3016    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.6585   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.1390    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.0883   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -2.4874   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    1.9395   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    2.6680   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    0.3600   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    1.5489   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    2.0581   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.9582    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    0.6419    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.1084    4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0430    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -0.3590    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.2781   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.1643   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    2.2033   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    2.0667   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    2.0528   -1.6706 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  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28  3  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END


  Mrv1652309112105442D          

 29 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  6  1  4  0  0  0
 14 15  2  0  0  0  0
 15 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249236

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3

> <INCHI_KEY>
VJYNRXFXHKIGLT-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O4S2

> <MOLECULAR_WEIGHT>
436.55

> <EXACT_MASS>
436.123897617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.278017142562284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.114870432999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.097943830163915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2373609454872097

> <JCHEM_POLAR_SURFACE_AREA>
81.24000000000001

> <JCHEM_REFRACTIVITY>
120.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249236
     RDKit          3D
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.2588    0.8355    3.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.5574    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.4674    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.6609    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.9008    1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -0.5810   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.7497   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.0340   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.1842   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -1.4803   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.4906   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.6823   -3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    0.6373   -1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.7813   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.4558   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6180    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.9247    1.1479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4822    0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.4257    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.0373    3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.5909    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6630    0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.2894   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.2137   -2.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.0996   -0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.1875   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.6970   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.1935    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0309    1.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.0447    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.9546    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.5639    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.8407    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.3016    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.6585   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.1390    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.0883   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -2.4874   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    1.9395   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    2.6680   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    0.3600   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    1.5489   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    2.0581   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.9582    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    0.6419    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.1084    4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0430    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -0.3590    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.2781   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.1643   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    2.2033   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    2.0667   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    2.0528   -1.6706 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  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28  3  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       9.336 -16.170   0.000  0.00  0.00           S+0
HETATM   23  N   UNK     0       8.002 -13.860   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   17   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   20   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0249236
HETATM    1  C1  UNL     1       3.259   0.835   3.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.527  -0.557   2.691  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.506  -0.467   1.253  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.263  -0.661   0.535  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.271  -0.901   1.270  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.191  -0.581  -0.899  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.087  -0.750  -1.583  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.193  -1.034  -1.026  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.244  -1.184  -1.839  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.609  -1.480  -1.352  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.581  -0.491  -1.878  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.041  -0.682  -3.032  1.00  0.00           O  
HETATM   13  N2  UNL     1      -3.990   0.637  -1.126  1.00  0.00           N  
HETATM   14  C10 UNL     1      -4.659   1.781  -1.755  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.157   1.456  -1.688  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.728   0.618   0.268  1.00  0.00           C  
HETATM   17  S1  UNL     1      -4.201   1.925   1.148  1.00  0.00           S  
HETATM   18  N3  UNL     1      -3.081  -0.482   0.897  1.00  0.00           N  
HETATM   19  C13 UNL     1      -2.847  -0.426   2.337  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.074  -1.037   3.027  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.688  -1.591   0.108  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.412  -2.663   0.705  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.461  -0.289  -1.600  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.424  -0.214  -2.866  1.00  0.00           O  
HETATM   25  N4  UNL     1       4.676  -0.100  -0.909  1.00  0.00           N  
HETATM   26  C17 UNL     1       5.909   0.187  -1.650  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.994   1.697  -1.773  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.668  -0.194   0.504  1.00  0.00           C  
HETATM   29  S2  UNL     1       6.091   0.031   1.279  1.00  0.00           S  
HETATM   30  H1  UNL     1       2.172   1.045   3.175  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.643   0.955   4.274  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.745   1.564   2.535  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.560  -0.841   2.988  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.814  -1.302   3.090  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.184  -0.658  -2.692  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.386  -1.139   0.008  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.109  -1.088  -2.905  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.876  -2.487  -1.784  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.325   1.940  -2.781  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.522   2.668  -1.094  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.270   0.360  -1.936  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.500   1.549  -0.642  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.738   2.058  -2.392  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.936  -0.958   2.614  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.830   0.642   2.637  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.889  -1.108   4.119  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.295  -2.043   2.623  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.941  -0.359   2.903  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.881  -0.278  -2.646  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.766  -0.164  -1.036  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.436   2.203  -0.946  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.544   2.067  -2.724  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.053   2.053  -1.671  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   28
CONECT    4    5    5    6
CONECT    6    7    7   23
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   21   38
CONECT   11   12   12   13
CONECT   13   14   16
CONECT   14   15   39   40
CONECT   15   41   42   43
CONECT   16   17   17   18
CONECT   18   19   21
CONECT   19   20   44   45
CONECT   20   46   47   48
CONECT   21   22   22
CONECT   23   24   24   25
CONECT   25   26   28
CONECT   26   27   49   50
CONECT   27   51   52   53
CONECT   28   29   29
END

HMDB0249236
     RDKit          3D
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.2588    0.8355    3.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.5574    2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.4674    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.6609    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.9008    1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -0.5810   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.7497   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.0340   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.1842   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -1.4803   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.4906   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.6823   -3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    0.6373   -1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.7813   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.4558   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6180    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.9247    1.1479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4822    0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.4257    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.0373    3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.5909    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6630    0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.2894   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.2137   -2.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.0996   -0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.1875   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.6970   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.1935    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.0309    1.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.0447    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.9546    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.5639    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.8407    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.3016    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.6585   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.1390    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.0883   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -2.4874   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    1.9395   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    2.6680   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    0.3600   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    1.5489   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    2.0581   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.9582    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    0.6419    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.1084    4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.0430    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -0.3590    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.2781   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.1643   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    2.2033   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    2.0667   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    2.0528   -1.6706 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  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28  3  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[3-(1,3-Diethyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulphanylidene-1,3-diazinane-4,6-dione	Generator
Bis-(1,3-diethylthiobarbitate)trimethine oxonol	Generator
Bis-(1,3-diethylthiobarbitic acid)trimethine oxonol	Generator
DiSBAC2	MeSH
Bis-(1,3-diethylthiobarbiturate) trimethine oxonol	MeSH
Bis-oxonol	MeSH

Chemical Formula

C₁₉H₂₄N₄O₄S₂

Average Molecular Weight

436.55

Monoisotopic Molecular Weight

436.123897617

IUPAC Name

5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Traditional Name

5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

CAS Registry Number

Not Available

SMILES

CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S

InChI Identifier

InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3

InChI Key

VJYNRXFXHKIGLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiobarbituric acid derivatives

Alternative Parents

Substituents

Thiobarbiturate
1,3-dicarbonyl compound
1,3-diazinane
Thiourea
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.11	ALOGPS
logP	2.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.45 m³·mol⁻¹	ChemAxon
Polarizability	44.28 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]+	188.4	30932474
DeepCCS	[M-H]-	186.042	30932474
DeepCCS	[M-2H]-	220.291	30932474
DeepCCS	[M+Na]+	195.326	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol	CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S	5654.2	Standard polar	33892256
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol	CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S	2895.5	Standard non polar	33892256
Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol	CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S	3771.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9175500000-9678bfa97b4ee6abd8ea	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 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 - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 10V, Positive-QTOF	splash10-000i-0000900000-081c190685ad57bd5423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 20V, Positive-QTOF	splash10-0abi-0017900000-e2d67c07de9b4263494d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 40V, Positive-QTOF	splash10-00di-1009000000-d0a0d155456c992f7964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 10V, Negative-QTOF	splash10-000i-0000900000-311e2322c0536138840f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 20V, Negative-QTOF	splash10-000i-1002900000-7f13188cc6638f6929a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol 40V, Negative-QTOF	splash10-057i-0579300000-dd6e9e10e126f6513274	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93248

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 Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol (HMDB0249236)

MOL for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D MOL for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D SDF for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D-SDF for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

PDB for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D PDB for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

SMILES for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

INCHI for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

Structure for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D Structure for HMDB0249236 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra