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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:52:50 UTC

Update Date

2021-08-26 21:52:50 UTC

HMDB ID

HMDB0242120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide

Description

N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide, also known as ranitidine N-oxide hydrochloride, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0242120
     RDKit          3D
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanyl...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.8592   -0.6203   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.1078   -1.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -0.5699   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -0.4245    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757    0.4137    0.8041 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1033    1.2453   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966    0.3305    1.7198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8986   -1.4239    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8477   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    0.1140    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8906    1.0213 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.3936    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.2596    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8180    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2921    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.0123    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3626   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    0.3562   -0.5052 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1802   -0.9358   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.4109   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    0.6040    0.5914 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5602    0.3990    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.6894   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.4697   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.1973   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.0953   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -0.9577    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -2.4340    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.5975   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.2821   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.9241    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.4623    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.1839    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.8374    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.8470    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.7951    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.2781   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    2.3866   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.2203   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.9695    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.6739   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    1.0782   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    0.7729   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -0.6031   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  CHG  4   5   1   7  -1  18   1  21  -1
M  END


  Mrv1572004251602532D          

 23 23  0  0  0  0            999 V2000
    4.9524    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    2.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242120

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

> <INCHI_KEY>
DFJVUWAHTQPQCV-MDWZMJQESA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14215541936995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.14289671700000028

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.055434505233293

> <JCHEM_PKA_STRONGEST_BASIC>
3.120819698168323

> <JCHEM_POLAR_SURFACE_AREA>
109.89999999999999

> <JCHEM_REFRACTIVITY>
97.19789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242120
     RDKit          3D
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanyl...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.8592   -0.6203   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.1078   -1.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -0.5699   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -0.4245    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757    0.4137    0.8041 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1033    1.2453   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966    0.3305    1.7198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8986   -1.4239    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8477   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    0.1140    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8906    1.0213 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.3936    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.2596    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8180    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2921    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.0123    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3626   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    0.3562   -0.5052 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1802   -0.9358   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.4109   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    0.6040    0.5914 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5602    0.3990    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.6894   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.4697   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.1973   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.0953   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -0.9577    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -2.4340    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.5975   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.2821   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.9241    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.4623    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.1839    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.8374    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.8470    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.7951    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.2781   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    2.3866   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.2203   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.9695    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.6739   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    1.0782   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    0.7729   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -0.6031   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  CHG  4   5   1   7  -1  18   1  21  -1
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       9.245   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.781   5.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.410   3.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.282   4.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.578   3.080   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       9.245   0.770   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      13.246   1.540   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.249   4.960   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      13.246   3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.579   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.088   6.491   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.415   3.072   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       5.243   1.540   0.000  0.00  0.00           S+0
HETATM   23  H   UNK     0      11.912  -0.770   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   15                                                       
CONECT    7    6   22                                                       
CONECT    8   13   16   23                                                  
CONECT    9   11   17                                                       
CONECT   10   12   22                                                       
CONECT   11    4    9   21                                                  
CONECT   12    5   10   21                                                  
CONECT   13    8   14   15                                                  
CONECT   14    1   13                                                       
CONECT   15    6   13                                                       
CONECT   16    8   18   19                                                  
CONECT   17    2    3    9   20                                             
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   11   12                                                       
CONECT   22    7   10                                                       
CONECT   23    8                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0242120
HETATM    1  C1  UNL     1      -5.859  -0.620  -2.369  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.205   0.108  -1.298  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.016  -0.570  -0.065  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.861  -0.425   0.941  1.00  0.00           C  
HETATM    5  N2  UNL     1      -6.976   0.414   0.804  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -7.103   1.245  -0.112  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.997   0.330   1.720  1.00  0.00           O1-
HETATM    8  N3  UNL     1      -3.899  -1.424   0.105  1.00  0.00           N  
HETATM    9  C4  UNL     1      -2.581  -0.848  -0.055  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.411   0.114   1.132  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.781   0.891   1.021  1.00  0.00           S  
HETATM   12  C6  UNL     1       0.470  -0.394   1.276  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.824   0.260   1.182  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.500   0.818   2.244  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.679   1.292   1.714  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.688   1.012   0.357  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.795   1.363  -0.595  1.00  0.00           C  
HETATM   18  N4  UNL     1       5.835   0.356  -0.505  1.00  0.00           N1+
HETATM   19  C12 UNL     1       5.180  -0.936  -0.405  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.606   0.411  -1.729  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.593   0.604   0.591  1.00  0.00           O1-
HETATM   22  O4  UNL     1       2.560   0.399   0.103  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.578  -1.689  -2.274  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.961  -0.470  -2.255  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.542  -0.197  -3.344  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.889   1.095  -1.437  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.679  -0.958   1.861  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.958  -2.434   0.338  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.786  -1.598  -0.064  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.507  -0.282  -1.005  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.162   0.924   1.075  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.542  -0.462   2.068  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.386  -1.184   0.519  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.404  -0.837   2.284  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.130   0.847   3.255  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.463   1.795   2.262  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.358   1.278  -1.623  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.148   2.387  -0.461  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.783  -1.220  -1.393  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.440  -0.969   0.403  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.997  -1.674  -0.167  1.00  0.00           H  
HETATM   42  H20 UNL     1       7.484   1.078  -1.518  1.00  0.00           H  
HETATM   43  H21 UNL     1       6.003   0.773  -2.588  1.00  0.00           H  
HETATM   44  H22 UNL     1       6.967  -0.603  -1.993  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    8    9   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12
CONECT   12   13   33   34
CONECT   13   14   14   22
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   22
CONECT   17   18   37   38
CONECT   18   19   20   21
CONECT   19   39   40   41
CONECT   20   42   43   44
END

HMDB0242120
     RDKit          3D
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanyl...
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.8592   -0.6203   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.1078   -1.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -0.5699   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -0.4245    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757    0.4137    0.8041 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1033    1.2453   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966    0.3305    1.7198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8986   -1.4239    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8477   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    0.1140    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8906    1.0213 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.3936    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.2596    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8180    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.2921    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.0123    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3626   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    0.3562   -0.5052 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1802   -0.9358   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.4109   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    0.6040    0.5914 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5602    0.3990    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.6894   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.4697   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -0.1973   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.0953   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793   -0.9577    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -2.4340    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.5975   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.2821   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.9241    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.4623    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.1839    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.8374    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.8470    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.7951    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.2781   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    2.3866   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.2203   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.9695    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.6739   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    1.0782   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    0.7729   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -0.6031   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
M  CHG  4   5   1   7  -1  18   1  21  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N,N-Dimethyl-1-[5-[2-[[(e)-1-(methylamino)-2-nitroethenyl]amino]ethylsulphanylmethyl]furan-2-yl]methanamine oxide	Generator
Ranitidine N-oxide hydrochloride	HMDB
Ranitidine N-oxide	HMDB

Chemical Formula

C₁₃H₂₂N₄O₄S

Average Molecular Weight

330.4

Monoisotopic Molecular Weight

330.136176378

IUPAC Name

N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

Traditional Name

N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O

InChI Identifier

InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

InChI Key

DFJVUWAHTQPQCV-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Trialkyl amine oxide
Furan
Organic nitro compound
C-nitro compound
Organic oxoazanium
N-oxide
Oxacycle
Thioether
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Sulfenyl compound
Secondary aliphatic amine
Trisubstituted n-oxide
Organic nitrogen compound
Organic zwitterion
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-0.79	ALOGPS
logP	-0.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.2 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.693	30932474
DeepCCS	[M-H]-	175.207	30932474
DeepCCS	[M-2H]-	208.601	30932474
DeepCCS	[M+Na]+	185.016	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide	[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O	3498.6	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide	[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O	1809.3	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide	[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O	2665.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	2849.1	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	2674.1	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	3669.5	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	2802.9	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	2667.2	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	3721.7	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C)[Si](C)(C)C	2817.1	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C)[Si](C)(C)C	2831.0	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C)[Si](C)(C)C	3241.7	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	3058.7	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	2908.9	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	3660.8	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	3028.3	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	2895.3	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C	3694.4	Standard polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.6	Semi standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3214.9	Standard non polar	33892256
N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide,2TBDMS,isomer #1	CN(/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-3911000000-4b491fdc5039cf112239	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 30V, Positive-QTOF	splash10-0059-0900000000-27e503bc835377ebbd1a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 10V, Positive-QTOF	splash10-0089-0189000000-efd651e71e41467ac957	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 40V, Positive-QTOF	splash10-0059-0900000000-61ed473772151926a4c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 50V, Positive-QTOF	splash10-004j-0900000000-f8a3590d95518f1d48cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 35V, Positive-QTOF	splash10-00di-0490000000-7e9f285889beca5f7df2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 20V, Positive-QTOF	splash10-004i-0920000000-9fb0e136fbccc08c80dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 50V, Positive-QTOF	splash10-004j-0900000000-df9aa285506edffedb0d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 35V, Positive-QTOF	splash10-00di-0390000000-485b398fce5bfc04a756	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 10V, Positive-QTOF	splash10-0089-0189000000-3a875d5d2d26fb3a90e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 35V, Negative-QTOF	splash10-00di-0490000000-4519791f777c5c57bc27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 30V, Positive-QTOF	splash10-004i-1910000000-5210edea0f20e56e840b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 30V, Positive-QTOF	splash10-0059-0900000000-ac9df472713791ec18d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 40V, Positive-QTOF	splash10-0059-0900000000-04c52636e38611f6fae1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 15V, Positive-QTOF	splash10-0089-0759000000-84bdfd546b486c355281	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 90V, Positive-QTOF	splash10-0f8a-6900000000-0b10314e94f6b4064920	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 75V, Positive-QTOF	splash10-0ugj-3900000000-434d7b6403689d148c26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 45V, Positive-QTOF	splash10-0059-1900000000-b821195984e59bf3cb28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 30V, Negative-QTOF	splash10-004i-0009000000-fefd1ea0d9aba246cb17	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 45V, Positive-QTOF	splash10-0fc0-1900000000-7a711d2bc82f0beff7f2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 10V, Positive-QTOF	splash10-001i-0915000000-a828c600f0c73f34d202	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 20V, Positive-QTOF	splash10-0fa9-0911000000-c423eda81346babbe221	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 40V, Positive-QTOF	splash10-0udi-2900000000-517fd7b5cdd93f24ab5d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 10V, Negative-QTOF	splash10-004i-0908000000-8bb7e2aab1540c28a8a2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 20V, Negative-QTOF	splash10-004i-1900000000-574dc50ecf6e8668a59c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide 40V, Negative-QTOF	splash10-0296-5900000000-42ab03f33373bf4dde76	2019-02-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

2298463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3033888

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide (HMDB0242120)

MOL for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

3D MOL for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

3D SDF for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

3D-SDF for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

PDB for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

3D PDB for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

SMILES for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

INCHI for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

Structure for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

3D Structure for HMDB0242120 (N,N-Dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra