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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:50:06 UTC

Update Date

2021-09-26 23:07:31 UTC

HMDB ID

HMDB0253931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate

Description

6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. Based on a literature review very few articles have been published on 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,3ar,6r,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate 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


  Mrv1652309112114502D          

 24 26  0  0  0  0            999 V2000
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 N   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 O   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

HMDB0253931
     RDKit          3D
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-e...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8175    2.3163   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.0447   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.4763    0.6278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.0244    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8727    1.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -2.2304    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.7041    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.8521    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.5843    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.1650    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.3854    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.3948    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.4250    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.5234   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.5316   -1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.7209   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0638    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    0.0184   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.5663   -0.4353 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.5452    0.2879    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    1.4012   -1.2915 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2504   -1.4480    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.3593    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.0608    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    3.0673   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.7510   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    2.0463   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.6279   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.3388   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.3640    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.4816    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -2.8873    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -3.7476    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3185    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.4756    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.3083   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.4577   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.7665    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.3438    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.8491    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -2.1320   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1692    1.8170 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 24 13  1  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
M  CHG  2  19   1  21  -1
M  END


  Mrv1652309112114502D          

 24 26  0  0  0  0            999 V2000
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 N   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 O   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
HMDB0253931

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7S/c1-2-24-13-8(4-3-5-15-13)14(17)22-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h3-5,9-13,15H,2,6-7H2,1H3

> <INCHI_KEY>
ISKSFVDWBALXEP-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O7S

> <MOLECULAR_WEIGHT>
358.37

> <EXACT_MASS>
358.083472102

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51622300908577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.3311375373333325

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.2738354528209745

> <JCHEM_POLAR_SURFACE_AREA>
109.16000000000003

> <JCHEM_REFRACTIVITY>
84.17039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253931
     RDKit          3D
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-e...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8175    2.3163   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.0447   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.4763    0.6278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.0244    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8727    1.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -2.2304    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.7041    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.8521    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.5843    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.1650    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.3854    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.3948    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.4250    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.5234   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.5316   -1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.7209   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0638    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    0.0184   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.5663   -0.4353 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.5452    0.2879    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    1.4012   -1.2915 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2504   -1.4480    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.3593    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.0608    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    3.0673   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.7510   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    2.0463   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.6279   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.3388   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.3640    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.4816    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -2.8873    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -3.7476    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3185    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.4756    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.3083   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.4577   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.7665    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.3438    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.8491    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -2.1320   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1692    1.8170 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 24 13  1  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
M  CHG  2  19   1  21  -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       2.615   4.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.109   5.218   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.079   4.074   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.964   3.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.904   5.859   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.013   0.640   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.476   1.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000  -2.492   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.929   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.375  -5.101   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0       2.851  -6.565   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.868  -4.781   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0253931
HETATM    1  C1  UNL     1      -4.817   2.316  -1.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.368   1.045  -1.061  1.00  0.00           C  
HETATM    3  S1  UNL     1      -3.943   1.476   0.628  1.00  0.00           S  
HETATM    4  C3  UNL     1      -3.385   0.024   1.568  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.503  -0.873   1.706  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.475  -2.230   1.307  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.369  -2.704   0.779  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.203  -1.852   0.611  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.188  -0.584   0.969  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.963   0.165   0.750  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.952   1.385   1.097  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.177  -0.395   0.186  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.296   0.425   0.025  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.806   0.523  -1.373  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.191   0.532  -1.325  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.583   0.721  -0.027  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.819  -0.064   0.353  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.738   0.018  -0.692  1.00  0.00           O  
HETATM   19  N2  UNL     1       6.970   0.566  -0.435  1.00  0.00           N1+
HETATM   20  O5  UNL     1       7.545   0.288   0.645  1.00  0.00           O  
HETATM   21  O6  UNL     1       7.612   1.401  -1.291  1.00  0.00           O1-
HETATM   22  C13 UNL     1       4.250  -1.448   0.543  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.873  -1.359   0.434  1.00  0.00           O  
HETATM   24  C14 UNL     1       2.516  -0.061   0.757  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.165   3.067  -1.029  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.930   2.751  -2.302  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.567   2.046  -2.511  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.476   0.628  -1.576  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.233   0.339  -1.077  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.134   0.364   2.613  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.368  -0.482   2.124  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.355  -2.887   1.430  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.366  -3.748   0.479  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.320  -2.319   0.164  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.116   1.476   0.389  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.503  -0.308  -2.027  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.495   1.458  -1.893  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.623   1.766   0.300  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.223   0.344   1.297  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.583  -1.849   1.522  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.623  -2.132  -0.239  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.538   0.169   1.817  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    9   30
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   24   35
CONECT   14   15   36   37
CONECT   15   16
CONECT   16   17   24   38
CONECT   17   18   22   39
CONECT   18   19
CONECT   19   20   20   21
CONECT   22   23   40   41
CONECT   23   24
CONECT   24   42
END

HMDB0253931
     RDKit          3D
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-e...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8175    2.3163   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.0447   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.4763    0.6278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.0244    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8727    1.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -2.2304    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.7041    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.8521    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -0.5843    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.1650    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.3854    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.3948    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.4250    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.5234   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.5316   -1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.7209   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0638    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    0.0184   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.5663   -0.4353 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.5452    0.2879    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    1.4012   -1.2915 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2504   -1.4480    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.3593    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.0608    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    3.0673   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.7510   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    2.0463   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.6279   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.3388   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.3640    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.4816    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -2.8873    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -3.7476    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3185    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.4756    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.3083   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.4577   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.7665    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.3438    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.8491    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -2.1320   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.1692    1.8170 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 24 13  1  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
M  CHG  2  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylic acid	Generator
6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulphanyl)-1,2-dihydropyridine-3-carboxylate	Generator
6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulphanyl)-1,2-dihydropyridine-3-carboxylic acid	Generator
[(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylic acid	Generator
[(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulphanyl-1,2-dihydropyridine-3-carboxylate	Generator
[(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulphanyl-1,2-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₁₄H₁₈N₂O₇S

Average Molecular Weight

358.37

Monoisotopic Molecular Weight

358.083472102

IUPAC Name

6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate

Traditional Name

6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O

InChI Identifier

InChI=1S/C14H18N2O7S/c1-2-24-13-8(4-3-5-15-13)14(17)22-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h3-5,9-13,15H,2,6-7H2,1H3

InChI Key

ISKSFVDWBALXEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Isosorbides

Direct Parent

Isosorbides

Alternative Parents

Substituents

Isosorbide
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Hydropyridine
Organic nitrate
Alkyl nitrate
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Organic nitro compound
Organic nitric acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Dialkylthioether
Thioether
Hemithioaminal
Sulfenyl compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Organic salt
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
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)

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	1.17	ALOGPS
logP	1.33	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	7.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.17 m³·mol⁻¹	ChemAxon
Polarizability	33.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	205.628	30932474
DeepCCS	[M+Na]+	181.918	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate	CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O	4353.9	Standard polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate	CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O	2638.1	Standard non polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate	CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O	2671.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C	2810.8	Semi standard non polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C	2604.5	Standard non polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C	3994.0	Standard polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C	3031.5	Semi standard non polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C	2790.2	Standard non polar	33892256
[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1	CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C	4122.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-4952000000-e3e48f4942398219b50b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate (HMDB0253931)

MOL for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

3D MOL for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

3D SDF for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

3D-SDF for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

PDB for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

3D PDB for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

SMILES for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

INCHI for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

Structure for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

3D Structure for HMDB0253931 ([(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra