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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:50:10 UTC

Update Date

2021-09-26 23:07:31 UTC

HMDB ID

HMDB0253932

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate

Description

S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate, also known as 6-(acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitric acid or LA419 CPD, belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-[(3r,3as,6s,6as)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate 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

HMDB0253932
     RDKit          3D
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] e...
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5633    0.8251   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4928   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.2815   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.0538    0.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3913    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -1.5350   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -1.3756   -1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9069    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.3861    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.3442   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.5010   -0.2374 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4161    0.6269   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.5283    1.0663 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0640    1.3580   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8971    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3860    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.7670   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.1731    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    1.8666   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -2.3619    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.6606   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -2.4496   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.6562    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.5590    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.3879    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    1.2637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4814    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 16 27  1  0
M  CHG  2  11   1  13  -1
M  END

  Mrv1652309112114502D          

 16 17  0  0  0  0            999 V2000
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.5611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0253932

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SC1COC2C(COC12)O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6S/c1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3

> <INCHI_KEY>
BXZDULYKEZVEEK-UHFFFAOYSA-N

> <FORMULA>
C8H11NO6S

> <MOLECULAR_WEIGHT>
249.24

> <EXACT_MASS>
249.030708252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.001100069060417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.0877974630000003

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.88527940002859

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
52.751000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253932
     RDKit          3D
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] e...
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5633    0.8251   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4928   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.2815   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.0538    0.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3913    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -1.5350   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -1.3756   -1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9069    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.3861    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.3442   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.5010   -0.2374 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4161    0.6269   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.5283    1.0663 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0640    1.3580   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8971    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3860    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.7670   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.1731    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    1.8666   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -2.3619    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.6606   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -2.4496   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.6562    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.5590    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.3879    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    1.2637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4814    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 16 27  1  0
M  CHG  2  11   1  13  -1
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      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.013   0.640   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      -0.476   1.465   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000  -2.492   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.929   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.375  -5.101   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       2.851  -6.565   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.868  -4.781   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0253932
HETATM    1  C1  UNL     1       4.563   0.825  -0.648  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.122   0.493  -0.612  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.317   1.281  -1.042  1.00  0.00           O  
HETATM    4  S1  UNL     1       2.615  -1.054   0.061  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.894  -1.391   0.098  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.212  -1.535  -1.248  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.143  -1.376  -1.023  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.354  -0.907   0.248  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.148   0.386   0.275  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.231   0.344  -0.610  1.00  0.00           O  
HETATM   11  N1  UNL     1      -4.540   0.501  -0.237  1.00  0.00           N1+
HETATM   12  O4  UNL     1      -5.416   0.627  -1.113  1.00  0.00           O  
HETATM   13  O5  UNL     1      -4.953   0.528   1.066  1.00  0.00           O1-
HETATM   14  C7  UNL     1      -1.064   1.358  -0.180  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.120   0.897   0.314  1.00  0.00           O  
HETATM   16  C8  UNL     1       0.000  -0.386   0.761  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.943   0.767  -1.702  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.165   0.173   0.018  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.765   1.867  -0.323  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.716  -2.362   0.626  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.533  -0.661  -1.870  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.479  -2.450  -1.776  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.766  -1.656   0.954  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.442   0.559   1.323  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.338   2.388   0.125  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.055   1.264  -1.306  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.009  -0.481   1.868  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9   16   23
CONECT    9   10   14   24
CONECT   10   11
CONECT   11   12   12   13
CONECT   14   15   25   26
CONECT   15   16
CONECT   16   27
END

HMDB0253932
     RDKit          3D
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] e...
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.5633    0.8251   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4928   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.2815   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.0538    0.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3913    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -1.5350   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -1.3756   -1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9069    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.3861    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.3442   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.5010   -0.2374 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4161    0.6269   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.5283    1.0663 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0640    1.3580   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8971    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3860    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.7670   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.1731    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    1.8666   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -2.3619    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.6606   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -2.4496   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.6562    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.5590    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.3879    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    1.2637   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4814    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 16 27  1  0
M  CHG  2  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
S-[(3R,3As,6S,6as)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioic acid	Generator
6-(Acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitric acid	HMDB
6-(Acetylsulphanyl)-hexahydrofuro[3,2-b]furan-3-yl nitrate	HMDB
6-(Acetylsulphanyl)-hexahydrofuro[3,2-b]furan-3-yl nitric acid	HMDB
LA419 CPD	MeSH

Chemical Formula

C₈H₁₁NO₆S

Average Molecular Weight

249.24

Monoisotopic Molecular Weight

249.030708252

IUPAC Name

6-(acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitrate

Traditional Name

6-(acetylsulfanyl)-hexahydrofuro[3,2-b]furan-3-yl nitrate

CAS Registry Number

Not Available

SMILES

CC(=O)SC1COC2C(COC12)O[N+]([O-])=O

InChI Identifier

InChI=1S/C8H11NO6S/c1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3

InChI Key

BXZDULYKEZVEEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Organic nitrate
Oxolane
Alkyl nitrate
Organic nitric acid or derivatives
Organic nitro compound
Thiocarboxylic acid ester
Carbothioic s-ester
Dialkyl ether
Ether
Oxacycle
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.44	ALOGPS
logP	0.088	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.75 m³·mol⁻¹	ChemAxon
Polarizability	22 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-2H]-	173.308	30932474
DeepCCS	[M+Na]+	149.372	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate	CC(=O)SC1COC2C(COC12)O[N+]([O-])=O	3022.4	Standard polar	33892256
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate	CC(=O)SC1COC2C(COC12)O[N+]([O-])=O	1710.7	Standard non polar	33892256
S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate	CC(=O)SC1COC2C(COC12)O[N+]([O-])=O	1834.1	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 - S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-9710000000-69f5b235fc3760d100a2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

19594279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20760352

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 S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate (HMDB0253932)

MOL for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

3D MOL for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

3D SDF for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

3D-SDF for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

PDB for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

3D PDB for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

SMILES for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

INCHI for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

Structure for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

3D Structure for HMDB0253932 (S-[(3R,3As,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra