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Showing metabocard for Nicorandil (HMDB0255584)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:20:26 UTC
Update Date2021-09-26 23:10:32 UTC
HMDB IDHMDB0255584
Secondary Accession NumbersNone
Metabolite Identification
Common NameNicorandil
DescriptionNicorandil, also known as sigmart or adancor, belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Nicorandil is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicorandil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicorandil 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255584 (Nicorandil)


  Mrv1572010211520442D          

 15 15  0  0  0  0            999 V2000
   -3.2128   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.0104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2128    0.3987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
  4  7  1  0  0  0  0
 12 15  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
Download

3D MOL for HMDB0255584 (Nicorandil)

HMDB0255584
     RDKit          3D
Nicorandil
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.5008   -1.3828    2.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.5782    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2476    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.7711    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.2012    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -0.5828   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.2535   -2.3379 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7480   -0.7016   -2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    0.5937   -3.2879 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8127   -0.0524    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.8325   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.3086   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.8694   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.0130    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.4361    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.4144   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.8916    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.6040    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.5164    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    0.9189    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.1760   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    1.9970   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    1.2393   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.1433    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
M  CHG  2   7   1   9  -1
M  END
Download

3D SDF for HMDB0255584 (Nicorandil)


  Mrv1572010211520442D          

 15 15  0  0  0  0            999 V2000
   -3.2128   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.0104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2128    0.3987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
  4  7  1  0  0  0  0
 12 15  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
HMDB0255584

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)

> <INCHI_KEY>
LBHIOVVIQHSOQN-UHFFFAOYSA-N

> <FORMULA>
C8H9N3O4

> <MOLECULAR_WEIGHT>
211.177

> <EXACT_MASS>
211.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.344643637725675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(pyridin-3-yl)formamido]ethyl nitrate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.1616976216666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.813037917207435

> <JCHEM_PKA_STRONGEST_BASIC>
3.620047547147446

> <JCHEM_POLAR_SURFACE_AREA>
94.35999999999999

> <JCHEM_REFRACTIVITY>
49.85830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nicotinamidoethyl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255584 (Nicorandil)

HMDB0255584
     RDKit          3D
Nicorandil
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.5008   -1.3828    2.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.5782    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.2476    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.7711    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.2012    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -0.5828   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.2535   -2.3379 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7480   -0.7016   -2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    0.5937   -3.2879 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8127   -0.0524    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.8325   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.3086   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.8694   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.0130    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.4361    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.4144   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.8916    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.6040    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.5164    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    0.9189    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.1760   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    1.9970   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    1.2393   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.1433    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
M  CHG  2   7   1   9  -1
M  END
Download

PDB for HMDB0255584 (Nicorandil)

HEADER    PROTEIN                                 21-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-15         0                                  
HETATM    1  C   UNK     0      -5.997  -1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.997   0.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.658   0.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.326   0.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.326  -1.539   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.658  -2.311   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.999   0.768   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.666  -0.004   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.666   0.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.999  -0.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.332   0.752   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.665  -0.019   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       5.997   0.744   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.997   2.311   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.661  -1.562   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    8   14    4                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0255584 (Nicorandil)

COMPND    HMDB0255584
HETATM    1  O1  UNL     1      -0.501  -1.383   2.020  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.538  -0.578   1.054  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.713  -0.248   0.466  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.965  -0.771   0.909  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.073  -0.201   0.054  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.822  -0.583  -1.277  1.00  0.00           O  
HETATM    7  N2  UNL     1       3.610  -0.253  -2.338  1.00  0.00           N1+
HETATM    8  O3  UNL     1       4.748  -0.702  -2.443  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.096   0.594  -3.288  1.00  0.00           O1-
HETATM   10  C4  UNL     1      -1.813  -0.052   0.612  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.942   0.832  -0.437  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.200   1.309  -0.822  1.00  0.00           C  
HETATM   13  C7  UNL     1      -4.304   0.869  -0.124  1.00  0.00           C  
HETATM   14  N3  UNL     1      -4.204   0.013   0.895  1.00  0.00           N  
HETATM   15  C8  UNL     1      -2.973  -0.436   1.251  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.687   0.414  -0.329  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.026  -1.892   0.777  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.156  -0.604   1.988  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.074  -0.516   0.406  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.972   0.919   0.118  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.059   1.176  -0.986  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.251   1.997  -1.646  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.292   1.239  -0.422  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.865  -1.143   2.089  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8    9
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15
CONECT   15   24
END
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SMILES for HMDB0255584 (Nicorandil)

[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
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INCHI for HMDB0255584 (Nicorandil)

InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Nicotinamidoethyl nitrateChEBI
AdancorChEBI
IkorelChEBI
N-(2-Hydroxyethyl)nicotinamide nitrateChEBI
NicorandilumChEBI
PerisalolChEBI
SG 75ChEBI
SG-75ChEBI
SigmartChEBI
2-Nicotinamidoethyl nitric acidGenerator
N-(2-Hydroxyethyl)nicotinamide nitric acidGenerator
2 Nicotinamidoethyl nitrateMeSH
Merck brand OF nicorandilMeSH
Nicorandil aventis brandMeSH
Nicorandil merck brandMeSH
DancorMeSH
Nitrate, 2-nicotinamidethylMeSH
Nitrate, 2-nicotinamidoethylMeSH
Merck lipha santé brand OF nicorandilMeSH
Rhône poulenc rorer brand OF nicorandilMeSH
2 Nicotinamidethyl nitrateMeSH
2-Nicotinamidethyl nitrateMeSH
Aventis brand OF nicorandilMeSH
Aventis pharma brand OF nicorandilMeSH
Rhône-poulenc rorer brand OF nicorandilMeSH
Chemical FormulaC8H9N3O4
Average Molecular Weight211.177
Monoisotopic Molecular Weight211.059305782
IUPAC Name2-[(pyridin-3-yl)formamido]ethyl nitrate
Traditional Name2-nicotinamidoethyl nitrate
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
InChI KeyLBHIOVVIQHSOQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentNicotinamides
Alternative Parents
Substituents
  • Nicotinamide
  • Organic nitrate
  • Alkyl nitrate
  • Heteroaromatic compound
  • Carboxamide group
  • Organic nitric acid or derivatives
  • Secondary carboxylic acid amide
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Azacycle
  • Organopnictogen compound
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0ALOGPS
logP-0.16ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)3.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area94.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.86 m³·mol⁻¹ChemAxon
Polarizability19.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.15130932474
DeepCCS[M-H]-138.90930932474
DeepCCS[M-2H]-172.74430932474
DeepCCS[M+Na]+147.24430932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+148.132859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-146.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4306 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid976.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid269.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid71.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid158.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid39.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid244.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid330.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)215.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1058.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate541.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA208.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water192.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nicorandil[O-][N+](=O)OCCNC(=O)C1=CC=CN=C12748.6Standard polar33892256
Nicorandil[O-][N+](=O)OCCNC(=O)C1=CC=CN=C11876.0Standard non polar33892256
Nicorandil[O-][N+](=O)OCCNC(=O)C1=CC=CN=C11859.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nicorandil,1TMS,isomer #1C[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C11899.1Semi standard non polar33892256
Nicorandil,1TMS,isomer #1C[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C11916.5Standard non polar33892256
Nicorandil,1TMS,isomer #1C[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C12668.6Standard polar33892256
Nicorandil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C12156.3Semi standard non polar33892256
Nicorandil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C12120.0Standard non polar33892256
Nicorandil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCO[N+](=O)[O-])C(=O)C1=CC=CN=C12762.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nicorandil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-d61a60736d4edfc8fbb52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicorandil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicorandil LC-ESI-qTof , Positive-QTOFsplash10-004j-7920010011-f3cb0b77efee19ef8d892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicorandil , positive-QTOFsplash10-000i-0900000000-9439cd529fafd85e86db2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nicorandil 35V, Positive-QTOFsplash10-004i-9100000000-c0be1f71748ccaa1090c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 10V, Positive-QTOFsplash10-03di-0190000000-d54079ec827d4a73a66c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 20V, Positive-QTOFsplash10-03di-1390000000-1aebec8880ef071c33ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 40V, Positive-QTOFsplash10-053f-9300000000-0eb98fa6c5d7709aecd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 10V, Negative-QTOFsplash10-03di-0090000000-5cdf28874f6e22b699d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 20V, Negative-QTOFsplash10-03di-2190000000-1ad3c7cacb50e1f7fc612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicorandil 40V, Negative-QTOFsplash10-0a5i-9210000000-c8c9e2b0c0b74c09a6792016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09220
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13280
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNicorandil
METLIN IDNot Available
PubChem Compound47528
PDB IDNot Available
ChEBI ID31905
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]