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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:37:26 UTC

Update Date

2021-09-26 23:08:18 UTC

HMDB ID

HMDB0254360

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Description

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[(2e)-2-[(e)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic 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


  Mrv0541 05031419112D          

 37 39  0  0  0  0            999 V2000
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 27 18  1  0  0  0  0
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 23 27  1  4  0  0  0
 28 16  1  0  0  0  0
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 35 22  1  0  0  0  0
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 37 19  1  0  0  0  0
 37 32  1  0  0  0  0
 37 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END

HMDB0254360
     RDKit          3D
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yliden...
 70 72  0  0  0  0  0  0  0  0999 V2000
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 35 70  1  0
M  END


  Mrv0541 05031419112D          

 37 39  0  0  0  0            999 V2000
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 S   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
  6  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  4  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 23 27  1  4  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 26  2  0  0  0  0
 37 19  1  0  0  0  0
 37 32  1  0  0  0  0
 37 33  2  0  0  0  0
 37 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254360

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

> <INCHI_KEY>
SKDUSRXOWAXOCO-UHFFFAOYSA-N

> <FORMULA>
C26H33N3O6S2

> <MOLECULAR_WEIGHT>
547.687

> <EXACT_MASS>
547.181077183

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.98061962568197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
4.887809509333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8852447298435582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7365342979002776

> <JCHEM_POLAR_SURFACE_AREA>
107.46

> <JCHEM_REFRACTIVITY>
159.75650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254360
     RDKit          3D
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yliden...
 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.2809   -4.4934    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646   -3.6566   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -2.5070   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -1.5628    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -0.5522   -0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.9949    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -2.1715    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.1347   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.7097    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -0.4266    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.1465    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.1776    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.5896    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -2.9884    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -3.2503    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -4.4483    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -4.4627    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713   -3.3110    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -2.1394    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -2.0975    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -1.0237    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.2805    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.7287   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.9567   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.3434   -0.4992 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8992    3.0466    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    3.8773   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    4.6346   -0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    1.1926   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.9763   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.6483   -0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    2.9184   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    4.0122   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    4.5060    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    5.6387    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.7277   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    1.2553   -0.8069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873   -4.1646    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -5.5436    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -4.3777    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -4.3606   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -3.3606   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.9669   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075   -1.9286   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -2.1793    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.1012    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.8716    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.5462    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.8281   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -2.1855    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -5.3017    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387   -5.3893    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -3.2799    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285   -1.2467    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.0130    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.3765    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.0226   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.0744   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    1.6894   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.2107   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    4.3629   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.3311   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    2.8580   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    3.8755    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    4.9126   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    5.0105    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.8252    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    5.2004    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    6.0744    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    6.3886    0.6701 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  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  2  0
 36  5  1  0
 21 13  1  0
 20 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   37  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7   10   12                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10    7   15                                                       
CONECT   11   18   19                                                       
CONECT   12    7   20                                                       
CONECT   13    8   21                                                       
CONECT   14    9   22                                                       
CONECT   15   10   23                                                       
CONECT   16    5   28                                                       
CONECT   17    6   29                                                       
CONECT   18   11   27                                                       
CONECT   19   11   37                                                       
CONECT   20   12   24   25                                                  
CONECT   21   13   22   27                                                  
CONECT   22   14   21   35                                                  
CONECT   23   15   27   35                                                  
CONECT   24   20   28   30                                                  
CONECT   25   20   29   31                                                  
CONECT   26   28   29   36                                                  
CONECT   27   18   21   23                                                  
CONECT   28   16   24   26                                                  
CONECT   29   17   25   26                                                  
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   37                                                            
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   22   23                                                       
CONECT   36   26                                                            
CONECT   37   19   32   33   34                                             
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0254360
HETATM    1  C1  UNL     1      -6.281  -4.493   0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.865  -3.657  -0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.949  -2.507  -0.913  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.765  -1.563   0.274  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.753  -0.552  -0.055  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.406  -0.995   0.200  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.268  -2.172   0.640  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.234  -0.135  -0.032  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.072  -0.710   0.174  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.216  -0.427   0.121  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.539  -0.146   0.070  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.458  -1.178   0.381  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.634  -1.590   0.549  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.822  -2.988   0.913  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.159  -3.250   1.052  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.820  -4.448   1.388  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.196  -4.463   1.468  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.871  -3.311   1.217  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.209  -2.139   0.887  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.833  -2.098   0.800  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.881  -1.024   0.476  1.00  0.00           N  
HETATM   22  C18 UNL     1       5.418   0.280   0.180  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.315   0.729  -1.250  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.189   1.957  -1.473  1.00  0.00           C  
HETATM   25  S1  UNL     1       5.810   3.343  -0.499  1.00  0.00           S  
HETATM   26  O3  UNL     1       5.899   3.047   0.948  1.00  0.00           O  
HETATM   27  O4  UNL     1       4.459   3.877  -0.843  1.00  0.00           O  
HETATM   28  O5  UNL     1       6.897   4.635  -0.803  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.541   1.193  -0.534  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.574   1.976  -0.747  1.00  0.00           O  
HETATM   31  N3  UNL     1      -3.881   1.648  -0.788  1.00  0.00           N  
HETATM   32  C22 UNL     1      -4.237   2.918  -1.277  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.589   4.012  -0.342  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.575   4.506   0.633  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.279   5.639   1.414  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.960   0.728  -0.533  1.00  0.00           C  
HETATM   37  S2  UNL     1      -6.474   1.255  -0.807  1.00  0.00           S  
HETATM   38  H1  UNL     1      -6.687  -4.165   1.547  1.00  0.00           H  
HETATM   39  H2  UNL     1      -6.459  -5.544   0.404  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.162  -4.378   0.495  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.907  -4.361  -1.468  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.881  -3.361  -0.298  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.942  -2.967  -1.213  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.408  -1.929  -1.739  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.395  -2.179   1.120  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.703  -1.101   0.583  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.281  -1.872   0.452  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.562  -1.546   0.852  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.855   0.828  -0.232  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.756  -2.185   0.486  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.195  -5.302   1.580  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.739  -5.389   1.710  1.00  0.00           H  
HETATM   53  H16 UNL     1       8.950  -3.280   1.264  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.828  -1.247   0.705  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.842   1.013   0.829  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.471   0.376   0.509  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.274   1.023  -1.521  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.655  -0.074  -1.935  1.00  0.00           H  
HETATM   59  H22 UNL     1       7.280   1.689  -1.359  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.979   2.211  -2.587  1.00  0.00           H  
HETATM   61  H24 UNL     1       7.751   4.363  -0.381  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.404   3.331  -1.935  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.088   2.858  -2.029  1.00  0.00           H  
HETATM   64  H27 UNL     1      -5.578   3.875   0.167  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.808   4.913  -1.046  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.690   5.011   0.158  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.217   3.825   1.382  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.214   5.200   1.835  1.00  0.00           H  
HETATM   69  H32 UNL     1      -3.629   6.074   2.160  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.605   6.389   0.670  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   29
CONECT    9   10   47
CONECT   10   11   11   48
CONECT   11   12   49
CONECT   12   13   13   50
CONECT   13   14   21
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21
CONECT   21   22
CONECT   22   23   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   61
CONECT   29   30   30   31
CONECT   31   32   36
CONECT   32   33   62   63
CONECT   33   34   64   65
CONECT   34   35   66   67
CONECT   35   68   69   70
CONECT   36   37   37
END

HMDB0254360
     RDKit          3D
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yliden...
 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.2809   -4.4934    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646   -3.6566   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -2.5070   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -1.5628    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -0.5522   -0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.9949    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -2.1715    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.1347   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.7097    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -0.4266    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.1465    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.1776    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.5896    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -2.9884    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -3.2503    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -4.4483    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -4.4627    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713   -3.3110    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -2.1394    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -2.0975    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -1.0237    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.2805    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.7287   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.9567   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.3434   -0.4992 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8992    3.0466    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    3.8773   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    4.6346   -0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    1.1926   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.9763   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.6483   -0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    2.9184   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    4.0122   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    4.5060    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    5.6387    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.7277   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    1.2553   -0.8069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873   -4.1646    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594   -5.5436    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -4.3777    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -4.3606   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -3.3606   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.9669   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075   -1.9286   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -2.1793    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.1012    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.8716    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.5462    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.8281   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -2.1855    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -5.3017    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387   -5.3893    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -3.2799    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285   -1.2467    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.0130    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.3765    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.0226   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.0744   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    1.6894   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.2107   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    4.3629   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.3311   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    2.8580   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    3.8755    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    4.9126   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    5.0105    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.8252    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    5.2004    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    6.0744    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    6.3886    0.6701 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  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  2  0
 36  5  1  0
 21 13  1  0
 20 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonate	Generator
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulphonate	Generator
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulphonic acid	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulfonate	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulphonate	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulphonic acid	Generator

Chemical Formula

C₂₆H₃₃N₃O₆S₂

Average Molecular Weight

547.687

Monoisotopic Molecular Weight

547.181077183

IUPAC Name

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

Traditional Name

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S

InChI Identifier

InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

InChI Key

SKDUSRXOWAXOCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazolines

Sub Class

Not Available

Direct Parent

Benzoxazolines

Alternative Parents

Substituents

Benzoxazoline
Thiobarbiturate
1,3-diazinane
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Ketene acetal or derivatives
Thiourea
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.72	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-0.89	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.76 m³·mol⁻¹	ChemAxon
Polarizability	59.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	225.912	30932474
DeepCCS	[M-H]-	223.554	30932474
DeepCCS	[M-2H]-	256.494	30932474
DeepCCS	[M+Na]+	232.005	30932474
AllCCS	[M+H]+	223.8	32859911
AllCCS	[M+H-H2O]+	222.4	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.9828 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3518.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	383.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	258.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	221.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	854.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	838.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1812.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	675.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1968.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	595.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	556.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S	7490.6	Standard polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S	3608.4	Standard non polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S	5020.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C)C(=O)N(CCCC)C1=S	4457.0	Semi standard non polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C)C(=O)N(CCCC)C1=S	4625.5	Standard non polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C)C(=O)N(CCCC)C1=S	6321.4	Standard polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TBDMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC)C1=S	4608.0	Semi standard non polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TBDMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC)C1=S	4878.8	Standard non polar	33892256
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid,1TBDMS,isomer #1	CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC)C1=S	6258.6	Standard polar	33892256

Spectra

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4073

PDB ID

0UF

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 3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (HMDB0254360)

MOL for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D MOL for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D SDF for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D-SDF for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

PDB for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D PDB for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

SMILES for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

INCHI for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

Structure for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D Structure for HMDB0254360 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized