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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:47:46 UTC

Update Date

2021-09-26 23:13:15 UTC

HMDB ID

HMDB0257110

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ranitidine N-oxide

Description

Ranitidine N-oxide 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. Ranitidine N-oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Ranitidine N-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ranitidine n-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ranitidine N-oxide 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

HMDB0257110
     RDKit          3D
Ranitidine N-oxide
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0624   -1.5239    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.0855    1.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.5538    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.4509   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698   -0.2589   -0.8223 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7452   -1.2826   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158    0.2087   -0.0835 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.4872    1.2848    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.2950   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.1653   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.2457   -2.0256 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.7148   -2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.3710   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.3874   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.4422    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.2946   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.5198    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -0.7850    0.7038 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6895   -0.6886    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.7977   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.0903    2.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7392    0.7489   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9579    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -1.9742    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.7115    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    0.4720    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    0.9220   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.8408    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    0.2654   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.7137   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    1.8827    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    3.1950   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.8777   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -0.1358   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.8607    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.9673    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.1383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.9981   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    0.3501    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.3870    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -0.9252   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.4012   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.5098    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3361   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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


  Mrv1652309112119482D          

 22 22  0  0  0  0            999 V2000
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -2.1850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -2.0788    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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  4   5   1   7  -1  19   1  22  -1
M  END
> <DATABASE_ID>
HMDB0257110

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C[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

> <INCHI_KEY>
DFJVUWAHTQPQCV-UHFFFAOYSA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07858173982081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.1335967170000002

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.971433728624518

> <JCHEM_PKA_STRONGEST_BASIC>
3.760032640384399

> <JCHEM_POLAR_SURFACE_AREA>
103.4

> <JCHEM_REFRACTIVITY>
96.19369999999999

> <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-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257110
     RDKit          3D
Ranitidine N-oxide
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0624   -1.5239    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.0855    1.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.5538    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.4509   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698   -0.2589   -0.8223 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7452   -1.2826   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158    0.2087   -0.0835 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.4872    1.2848    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.2950   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.1653   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.2457   -2.0256 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.7148   -2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.3710   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.3874   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.4422    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.2946   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.5198    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -0.7850    0.7038 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6895   -0.6886    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.7977   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.0903    2.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7392    0.7489   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9579    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -1.9742    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.7115    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    0.4720    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    0.9220   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.8408    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    0.2654   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.7137   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    1.8827    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    3.1950   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.8777   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -0.1358   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.8607    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.9673    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.1383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.9981   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    0.3501    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.3870    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -0.9252   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.4012   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.5098    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3361   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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                                 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      -1.836  -8.699   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.836  -7.159   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.502  -4.849   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.836  -4.079   0.000  0.00  0.00           N+1
HETATM    6  O   UNK     0      -1.836  -2.539   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.170  -4.849   0.000  0.00  0.00           O-1
HETATM    8  N   UNK     0       0.831  -7.159   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       4.832  -6.389   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.661  -4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.167  -4.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.907  -7.015   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.469  -6.032   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.374  -4.786   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0      13.279  -3.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.620  -5.691   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.128  -3.880   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0257110
HETATM    1  C1  UNL     1      -5.062  -1.524   1.547  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.196  -0.086   1.465  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.704   0.554   0.296  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.442   0.451  -0.798  1.00  0.00           C  
HETATM    5  N2  UNL     1      -6.670  -0.259  -0.822  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -6.745  -1.283  -1.520  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.716   0.209  -0.083  1.00  0.00           O1-
HETATM    8  N3  UNL     1      -3.487   1.285   0.250  1.00  0.00           N  
HETATM    9  C4  UNL     1      -2.620   1.295  -0.897  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.426   2.165  -0.654  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.287   2.246  -2.026  1.00  0.00           S  
HETATM   12  C6  UNL     1       0.567   0.715  -2.393  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.492   0.371  -1.251  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.211  -0.387  -0.142  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.344  -0.442   0.641  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.286   0.295  -0.027  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.687   0.520   0.448  1.00  0.00           C  
HETATM   18  N4  UNL     1       5.266  -0.785   0.704  1.00  0.00           N1+
HETATM   19  C12 UNL     1       6.690  -0.689   0.359  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.665  -1.798  -0.123  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.122  -1.090   2.020  1.00  0.00           O1-
HETATM   22  O4  UNL     1       2.739   0.749  -1.128  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.953  -1.958   0.513  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.918  -1.974   2.084  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.092  -1.711   2.056  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.633   0.472   2.223  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.106   0.922  -1.718  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.207   1.841   1.084  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.324   0.265  -1.155  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.196   1.714  -1.748  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.906   1.883   0.305  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.803   3.195  -0.466  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.180   0.878  -3.306  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.099  -0.136  -2.595  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.261  -0.861   0.075  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.426  -0.967   1.576  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.740   1.138   1.352  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.273   0.998  -0.366  1.00  0.00           H  
HETATM   39  H17 UNL     1       7.006   0.350   0.579  1.00  0.00           H  
HETATM   40  H18 UNL     1       7.290  -1.387   0.963  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.760  -0.925  -0.723  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.469  -2.401  -0.633  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.035  -2.510   0.479  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.083  -1.336  -0.919  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

HMDB0257110
     RDKit          3D
Ranitidine N-oxide
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0624   -1.5239    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.0855    1.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    0.5538    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.4509   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698   -0.2589   -0.8223 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7452   -1.2826   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158    0.2087   -0.0835 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.4872    1.2848    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.2950   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    2.1653   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.2457   -2.0256 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.7148   -2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.3710   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.3874   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.4422    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.2946   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.5198    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -0.7850    0.7038 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6895   -0.6886    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.7977   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.0903    2.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7392    0.7489   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.9579    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -1.9742    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.7115    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    0.4720    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    0.9220   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.8408    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    0.2654   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.7137   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    1.8827    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    3.1950   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.8777   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -0.1358   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.8607    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.9673    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.1383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.9981   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    0.3501    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.3870    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -0.9252   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.4012   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.5098    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3361   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
Ranitidine N-oxide hydrochloride	HMDB

Chemical Formula

C₁₃H₂₂N₄O₄S

Average Molecular Weight

330.4

Monoisotopic Molecular Weight

330.136176378

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNC(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C[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

InChI Key

DFJVUWAHTQPQCV-UHFFFAOYSA-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

C-nitro compound (CHEBI:83498 )
furans (CHEBI:83498 )
N-oxide (CHEBI:83498 )

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	-0.79	ALOGPS
logP	-0.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	3.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.19 m³·mol⁻¹	ChemAxon
Polarizability	35.08 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]+	165.735	30932474
DeepCCS	[M-H]-	162.475	30932474
DeepCCS	[M-2H]-	197.104	30932474
DeepCCS	[M+Na]+	173.27	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.09 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2373 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	438.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	322.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1036.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	736.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	57.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	774.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	739.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	685.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	124.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ranitidine N-oxide	CNC(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C[N+]([O-])=O	3703.0	Standard polar	33892256
Ranitidine N-oxide	CNC(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C[N+]([O-])=O	1836.5	Standard non polar	33892256
Ranitidine N-oxide	CNC(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C[N+]([O-])=O	2742.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-oxide,1TMS,isomer #2	CNC(=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
Ranitidine N-oxide,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	2667.2	Standard non polar	33892256
Ranitidine N-oxide,1TMS,isomer #2	CNC(=C[N+](=O)[O-])N(CCSCC1=CC=C(C[N+](C)(C)[O-])O1)[Si](C)(C)C	3721.7	Standard polar	33892256
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-oxide,1TBDMS,isomer #2	CNC(=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
Ranitidine N-oxide,1TBDMS,isomer #2	CNC(=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
Ranitidine N-oxide,1TBDMS,isomer #2	CNC(=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
Ranitidine N-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
Ranitidine N-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
Ranitidine N-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 - Ranitidine N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-3911000000-124f34c6c0bc62059057	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranitidine N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

32675211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62985

PDB ID

Not Available

ChEBI ID

83498

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 Ranitidine N-oxide (HMDB0257110)

MOL for HMDB0257110 (Ranitidine N-oxide)

3D MOL for HMDB0257110 (Ranitidine N-oxide)

3D SDF for HMDB0257110 (Ranitidine N-oxide)

3D-SDF for HMDB0257110 (Ranitidine N-oxide)

PDB for HMDB0257110 (Ranitidine N-oxide)

3D PDB for HMDB0257110 (Ranitidine N-oxide)

SMILES for HMDB0257110 (Ranitidine N-oxide)

INCHI for HMDB0257110 (Ranitidine N-oxide)

Structure for HMDB0257110 (Ranitidine N-oxide)

3D Structure for HMDB0257110 (Ranitidine N-oxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra