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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:14:27 UTC

Update Date

2021-09-26 23:01:37 UTC

HMDB ID

HMDB0250257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cinaciguat

Description

cinaciguat, also known as bay 58-2667, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on cinaciguat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cinaciguat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cinaciguat 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


  Mrv0541 05041413442D          

 42 45  0  0  0  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  3  2  0  0  0  0
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 40 36  1  0  0  0  0
 41 36  2  0  0  0  0
 42 27  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0250257
     RDKit          3D
Cinaciguat
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.6912    4.4548    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5861    5.1713   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2330   -0.5564   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 75  1  0
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 36 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
M  END


  Mrv0541 05041413442D          

 42 45  0  0  0  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 24  7  1  0  0  0  0
 25 23  1  0  0  0  0
 28  8  2  0  0  0  0
 28  9  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  2  0  0  0  0
 29 16  1  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  2  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 10  2  0  0  0  0
 32 23  1  0  0  0  0
 33 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 11  2  0  0  0  0
 34 32  1  0  0  0  0
 35 12  1  0  0  0  0
 36 33  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 35  2  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 36  2  0  0  0  0
 42 27  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250257

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

> <INCHI_KEY>
WPYWMXNXEZFMAK-UHFFFAOYSA-N

> <FORMULA>
C36H39NO5

> <MOLECULAR_WEIGHT>
565.6986

> <EXACT_MASS>
565.282823363

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
64.15352406556953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.183324570995879

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.340301435045437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.474595787881364

> <JCHEM_PKA_STRONGEST_BASIC>
9.86708332029071

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
166.7785000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinaciguat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250257
     RDKit          3D
Cinaciguat
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.6912    4.4548    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273    4.2544   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861    5.1713   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    3.0766   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    2.2930   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.0634   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    0.3353   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -0.8602   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.5564   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    0.1402   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -0.5492    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.8396    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -2.4683    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.8204    2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.5352    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.0964    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2788    1.6762    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.5696    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.0888    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    0.6954    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.1789    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.8509   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    0.3639   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   -0.7468   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -1.2296   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0171   -0.5759   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615    0.5349    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504    0.9916    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.7978    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.2707    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.6736   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -2.0966   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228   -2.2524   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -2.6434   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533   -2.9021    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1986   -3.3127    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2301   -3.4576    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2529   -3.5482    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -2.7436    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -2.3512    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1121    1.9488    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    1.4596   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079    0.4454   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.0419    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    0.0479    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    0.0221   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.5494   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.2952   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.1768   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -2.3762    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.4756    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -2.3399    3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.0705    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.5534    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.1409    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.0513   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -0.7861   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -0.9084    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    0.3015    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865    1.9589   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.6645   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974   -1.2599   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -2.0962   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452   -0.9102   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5616    1.0550    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752    1.8632    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    2.2789    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.1449    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -2.6061   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.2288   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727   -2.0608   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251   -2.7651   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -4.4032    2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -2.9300    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -2.2410    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 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
 19 20  2  0
 20 21  1  0
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 22 31  1  0
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  8 33  1  0
 33 34  1  0
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 16 11  1  0
 32 19  1  0
 42 34  1  0
 30 25  1  0
  3 43  1  0
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 35 77  1  0
 36 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   24                                                       
CONECT    8    2   28                                                       
CONECT    9    3   28                                                       
CONECT   10    4   32                                                       
CONECT   11    5   34                                                       
CONECT   12    6   35                                                       
CONECT   13   14   28                                                       
CONECT   14   13   29                                                       
CONECT   15   17   29                                                       
CONECT   16   18   29                                                       
CONECT   17   15   31                                                       
CONECT   18   16   31                                                       
CONECT   19   21   30                                                       
CONECT   20   22   30                                                       
CONECT   21   19   33                                                       
CONECT   22   20   33                                                       
CONECT   23   25   32                                                       
CONECT   24    7   37                                                       
CONECT   25   23   37                                                       
CONECT   26   30   37                                                       
CONECT   27   31   42                                                       
CONECT   28    8    9   13                                                  
CONECT   29   14   15   16                                                  
CONECT   30   19   20   26                                                  
CONECT   31   17   18   27                                                  
CONECT   32   10   23   34                                                  
CONECT   33   21   22   36                                                  
CONECT   34   11   32   42                                                  
CONECT   35   12   38   39                                                  
CONECT   36   33   40   41                                                  
CONECT   37   24   25   26                                                  
CONECT   38   35                                                            
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   36                                                            
CONECT   42   27   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0250257
HETATM    1  O1  UNL     1      -6.691   4.455   0.222  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.827   4.254  -1.009  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.586   5.171  -1.722  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.191   3.077  -1.648  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.445   2.293  -0.593  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.770   1.063  -1.206  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.051   0.335  -0.118  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.359  -0.860  -0.545  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.233  -0.556  -1.402  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.108   0.140  -0.748  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.451  -0.549   0.364  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.847  -1.840   0.717  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.206  -2.468   1.761  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.810  -1.820   2.441  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.182  -0.535   2.066  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.558   0.096   1.037  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.916   1.358   0.664  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.889   2.192   1.180  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.279   1.676   1.093  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.582   0.570   0.322  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.891   0.089   0.241  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.925   0.695   0.922  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.324   0.179   0.836  1.00  0.00           C  
HETATM   24  C20 UNL     1       8.035   0.851  -0.347  1.00  0.00           C  
HETATM   25  C21 UNL     1       9.420   0.364  -0.458  1.00  0.00           C  
HETATM   26  C22 UNL     1       9.695  -0.747  -1.224  1.00  0.00           C  
HETATM   27  C23 UNL     1      11.003  -1.230  -1.348  1.00  0.00           C  
HETATM   28  C24 UNL     1      12.017  -0.576  -0.691  1.00  0.00           C  
HETATM   29  C25 UNL     1      11.761   0.535   0.078  1.00  0.00           C  
HETATM   30  C26 UNL     1      10.450   0.992   0.183  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.619   1.798   1.688  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.327   2.271   1.768  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.252  -1.674  -1.348  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.473  -2.097  -0.655  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.623  -2.252  -1.438  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.836  -2.643  -0.917  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.953  -2.902   0.446  1.00  0.00           C  
HETATM   38  C34 UNL     1      -9.199  -3.313   1.049  1.00  0.00           C  
HETATM   39  O4  UNL     1     -10.230  -3.458   0.361  1.00  0.00           O  
HETATM   40  O5  UNL     1      -9.253  -3.548   2.408  1.00  0.00           O  
HETATM   41  C35 UNL     1      -6.812  -2.744   1.203  1.00  0.00           C  
HETATM   42  C36 UNL     1      -5.593  -2.351   0.680  1.00  0.00           C  
HETATM   43  H1  UNL     1      -8.443   5.582  -1.357  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.040   2.409  -1.977  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.566   3.368  -2.489  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.652   2.908  -0.120  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.112   1.949   0.217  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.067   1.460  -1.969  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.508   0.445  -1.756  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.329   1.042   0.339  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.746   0.048   0.693  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.522   0.022  -2.302  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.874  -1.549  -1.794  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.315   0.295  -1.538  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.422   1.177  -0.474  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.635  -2.376   0.213  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.468  -3.476   2.086  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.287  -2.340   3.249  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.973  -0.070   2.624  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.658   2.553   2.223  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.867   3.141   0.569  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.830   0.051  -0.235  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.140  -0.786  -0.366  1.00  0.00           H  
HETATM   64  H22 UNL     1       7.269  -0.908   0.616  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.889   0.302   1.763  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.987   1.959  -0.196  1.00  0.00           H  
HETATM   67  H25 UNL     1       7.457   0.664  -1.280  1.00  0.00           H  
HETATM   68  H26 UNL     1       8.897  -1.260  -1.742  1.00  0.00           H  
HETATM   69  H27 UNL     1      11.232  -2.096  -1.944  1.00  0.00           H  
HETATM   70  H28 UNL     1      13.045  -0.910  -0.757  1.00  0.00           H  
HETATM   71  H29 UNL     1      12.562   1.055   0.601  1.00  0.00           H  
HETATM   72  H30 UNL     1      10.275   1.863   0.790  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.429   2.279   2.225  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.071   3.145   2.373  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.666  -2.606  -1.580  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.501  -1.229  -2.305  1.00  0.00           H  
HETATM   77  H35 UNL     1      -6.573  -2.061  -2.508  1.00  0.00           H  
HETATM   78  H36 UNL     1      -8.725  -2.765  -1.522  1.00  0.00           H  
HETATM   79  H37 UNL     1      -8.850  -4.403   2.755  1.00  0.00           H  
HETATM   80  H38 UNL     1      -6.842  -2.930   2.261  1.00  0.00           H  
HETATM   81  H39 UNL     1      -4.709  -2.241   1.305  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   33
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   12   16
CONECT   12   13   56
CONECT   13   14   14   57
CONECT   14   15   58
CONECT   15   16   16   59
CONECT   16   17
CONECT   17   18
CONECT   18   19   60   61
CONECT   19   20   20   32
CONECT   20   21   62
CONECT   21   22   22   63
CONECT   22   23   31
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   26   30
CONECT   26   27   68
CONECT   27   28   28   69
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   72
CONECT   31   32   32   73
CONECT   32   74
CONECT   33   34   75   76
CONECT   34   35   35   42
CONECT   35   36   77
CONECT   36   37   37   78
CONECT   37   38   41
CONECT   38   39   39   40
CONECT   40   79
CONECT   41   42   42   80
CONECT   42   81
END

HMDB0250257
     RDKit          3D
Cinaciguat
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.6912    4.4548    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273    4.2544   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5861    5.1713   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    3.0766   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    2.2930   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.0634   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    0.3353   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -0.8602   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.5564   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    0.1402   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -0.5492    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.8396    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -2.4683    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.8204    2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.5352    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.0964    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    1.3577    0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    2.1917    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    1.6762    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.5696    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.0888    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    0.6954    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.1789    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.8509   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    0.3639   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   -0.7468   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -1.2296   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0171   -0.5759   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615    0.5349    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504    0.9916    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    1.7978    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.2707    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.6736   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -2.0966   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228   -2.2524   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -2.6434   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533   -2.9021    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1986   -3.3127    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2301   -3.4576    0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2529   -3.5482    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -2.7436    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -2.3512    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4429    5.5815   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    2.4092   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    3.3677   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    2.9084   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    1.9488    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    1.4596   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079    0.4454   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.0419    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    0.0479    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    0.0221   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.5494   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.2952   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.1768   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -2.3762    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.4756    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -2.3399    3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.0705    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.5534    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.1409    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.0513   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -0.7861   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -0.9084    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    0.3015    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865    1.9589   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.6645   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974   -1.2599   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -2.0962   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452   -0.9102   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5616    1.0550    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752    1.8632    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    2.2789    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.1449    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -2.6061   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.2288   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727   -2.0608   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251   -2.7651   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -4.4032    2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -2.9300    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -2.2410    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BAY 58-2667	ChEBI
BAY582667	ChEBI
Cinaciguatum	ChEBI
4-((4-Carboxybutyl)(2-((4-phenethylbenzol) oxy)phenethyl)amino)methyl(benzoic) acid	MeSH

Chemical Formula

C₃₆H₃₉NO₅

Average Molecular Weight

565.6986

Monoisotopic Molecular Weight

565.282823363

IUPAC Name

4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid

Traditional Name

cinaciguat

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

InChI Key

WPYWMXNXEZFMAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzoic acid or derivatives
Benzoic acid
Phenethylamine
Phenoxy compound
Benzoyl
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.72	ALOGPS
logP	5.18	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.78 m³·mol⁻¹	ChemAxon
Polarizability	64.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.991	30932474
DeepCCS	[M-H]-	222.596	30932474
DeepCCS	[M-2H]-	255.479	30932474
DeepCCS	[M+Na]+	231.225	30932474
AllCCS	[M+H]+	239.5	32859911
AllCCS	[M+H-H2O]+	238.3	32859911
AllCCS	[M+NH4]+	240.5	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinaciguat	OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O	6100.9	Standard polar	33892256
Cinaciguat	OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O	4387.8	Standard non polar	33892256
Cinaciguat	OC(=O)CCCCN(CCC1=CC=CC=C1OCC1=CC=C(CCC2=CC=CC=C2)C=C1)CC1=CC=C(C=C1)C(O)=O	4770.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinaciguat GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 10V, Positive-QTOF	splash10-014j-0301190000-34c3ceb5de181d0baffd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 20V, Positive-QTOF	splash10-00ke-3722190000-dac00a3a44921332f828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 40V, Positive-QTOF	splash10-052o-5931220000-ca5aff3498858ddcc58c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 10V, Negative-QTOF	splash10-0gvk-0052090000-1926860a6994e00b78f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 20V, Negative-QTOF	splash10-00b9-2229630000-fab662f66ed7b2b46c70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinaciguat 40V, Negative-QTOF	splash10-01tl-4933200000-b5c6bb6ccd64437ca6d2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7983781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cinaciguat

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

142433

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 Cinaciguat (HMDB0250257)

MOL for HMDB0250257 (Cinaciguat)

3D MOL for HMDB0250257 (Cinaciguat)

3D SDF for HMDB0250257 (Cinaciguat)

3D-SDF for HMDB0250257 (Cinaciguat)

PDB for HMDB0250257 (Cinaciguat)

3D PDB for HMDB0250257 (Cinaciguat)

SMILES for HMDB0250257 (Cinaciguat)

INCHI for HMDB0250257 (Cinaciguat)

Structure for HMDB0250257 (Cinaciguat)

3D Structure for HMDB0250257 (Cinaciguat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra