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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:33 UTC

Update Date

2021-09-26 23:00:27 UTC

HMDB ID

HMDB0249514

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-

Description

Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guanidine, n-(4-chlorophenyl)-n'-cyano-n''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl)-, trans- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 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


  Mrv1652309112106012D          

 28 30  0  0  0  0            999 V2000
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -2.8579   -4.1250    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
   -3.5724   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14  4  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0249514
     RDKit          3D
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6220   -3.3576    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -2.1192    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.4706    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.5642   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.2301   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.2621   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5808   -2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.4756   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    3.8765   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    4.9922   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.0016   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.6640   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.2106    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.1258    1.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    1.5150    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.4246    1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    2.5187    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.5903    4.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0866   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.4986   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    0.0906   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -0.4769   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.6578   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.3756   -2.0173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.2523   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3216    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.1500    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.6714    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -3.9351    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -3.9760   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -3.0341   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -3.3698    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -2.7473    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.6698    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.4796   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    1.9177   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    2.6954    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.2396    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    3.0570    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    1.1865   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.2331   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.8002   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.3860    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.6162    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.1751    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -1.2821    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  3  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 27  2  1  0
 12  5  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END


  Mrv1652309112106012D          

 28 30  0  0  0  0            999 V2000
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -2.8579   -4.1250    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
   -3.5724   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14  4  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249514

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C(C=C2)C#N)C(N=C(NC#N)NC2=CC=C(Cl)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26-19(24-11-23)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25,26)

> <INCHI_KEY>
VLICJSLDCJXZBG-UHFFFAOYSA-N

> <FORMULA>
C20H18ClN5O2

> <MOLECULAR_WEIGHT>
395.85

> <EXACT_MASS>
395.1149025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.118469617807264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)guanidine

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4110423843333324

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.626823818695364

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.01354111421897

> <JCHEM_PKA_STRONGEST_BASIC>
1.979681384600223

> <JCHEM_POLAR_SURFACE_AREA>
113.46

> <JCHEM_REFRACTIVITY>
106.72999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249514
     RDKit          3D
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6220   -3.3576    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -2.1192    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.4706    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.5642   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.2301   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.2621   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5808   -2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.4756   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    3.8765   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    4.9922   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.0016   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.6640   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.2106    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.1258    1.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    1.5150    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.4246    1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    2.5187    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.5903    4.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0866   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.4986   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    0.0906   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -0.4769   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.6578   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.3756   -2.0173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.2523   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3216    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.1500    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.6714    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -3.9351    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -3.9760   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -3.0341   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -3.3698    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -2.7473    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.6698    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.4796   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    1.9177   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    2.6954    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.2396    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    3.0570    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    1.1865   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.2331   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.8002   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.3860    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.6162    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.1751    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -1.2821    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  3  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 27  2  1  0
 12  5  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
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      -1.860   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -6.668 -10.010   0.000  0.00  0.00          Cl+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   28                                             
CONECT    3    2    4   27                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27    3                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0249514
HETATM    1  C1  UNL     1      -0.622  -3.358   0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.445  -2.119   0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.663  -2.471   1.111  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.806  -1.564  -0.936  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.167  -0.230  -1.033  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.842   0.262  -2.147  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.220   1.581  -2.285  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.923   2.476  -1.281  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.301   3.877  -1.381  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.599   4.992  -1.441  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.256   2.002  -0.175  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.871   0.664  -0.031  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.159   0.211   1.184  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.138   1.126   1.633  1.00  0.00           N  
HETATM   15  C12 UNL     1       0.857   1.515   0.933  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.758   2.425   1.559  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.954   2.519   2.925  1.00  0.00           C  
HETATM   18  N4  UNL     1       2.135   2.590   4.065  1.00  0.00           N  
HETATM   19  N5  UNL     1       1.082   1.087  -0.398  1.00  0.00           N  
HETATM   20  C14 UNL     1       2.349   0.499  -0.766  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.581   0.091  -2.061  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.772  -0.477  -2.463  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.796  -0.658  -1.553  1.00  0.00           C  
HETATM   24 CL1  UNL     1       6.330  -1.376  -2.017  1.00  0.00          CL  
HETATM   25  C18 UNL     1       4.573  -0.252  -0.254  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.364   0.322   0.146  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.568  -1.150   1.063  1.00  0.00           C  
HETATM   28  O2  UNL     1      -0.412  -1.671   2.366  1.00  0.00           O  
HETATM   29  H1  UNL     1      -0.407  -3.935   0.933  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.199  -3.976  -0.688  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.301  -3.034  -0.520  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.411  -3.370   1.727  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.514  -2.747   0.485  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.899  -1.670   1.840  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.060  -0.480  -2.923  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.740   1.918  -3.163  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.016   2.695   0.624  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.946   0.240   2.002  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.300   3.057   0.932  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.348   1.186  -1.135  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.769   0.233  -2.787  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.962  -0.800  -3.478  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.363  -0.386   0.473  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.244   0.616   1.160  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.434  -1.175   0.597  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.087  -1.282   2.990  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   27
CONECT    3   32   33   34
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   11
CONECT    9   10   10   10
CONECT   11   12   12   37
CONECT   12   13
CONECT   13   14   27   38
CONECT   14   15   15
CONECT   15   16   19
CONECT   16   17   39
CONECT   17   18   18   18
CONECT   19   20   40
CONECT   20   21   21   26
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   25   26   26   43
CONECT   26   44
CONECT   27   28   45
CONECT   28   46
END

HMDB0249514
     RDKit          3D
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6220   -3.3576    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -2.1192    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -2.4706    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.5642   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.2301   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.2621   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5808   -2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.4756   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    3.8765   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    4.9922   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.0016   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.6640   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.2106    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.1258    1.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    1.5150    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.4246    1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    2.5187    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.5903    4.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0866   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.4986   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    0.0906   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -0.4769   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.6578   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.3756   -2.0173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.2523   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3216    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.1500    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.6714    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -3.9351    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -3.9760   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -3.0341   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -3.3698    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -2.7473    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.6698    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.4796   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    1.9177   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    2.6954    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.2396    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    3.0570    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    1.1865   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.2331   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.8002   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.3860    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.6162    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.1751    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -1.2821    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  3  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 27  2  1  0
 12  5  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈ClN₅O₂

Average Molecular Weight

395.85

Monoisotopic Molecular Weight

395.1149025

IUPAC Name

N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)guanidine

Traditional Name

N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)guanidine

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C(C=C2)C#N)C(N=C(NC#N)NC2=CC=C(Cl)C=C2)C1O

InChI Identifier

InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26-19(24-11-23)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25,26)

InChI Key

VLICJSLDCJXZBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Guanidine
Secondary alcohol
Ether
Oxacycle
Organic 1,3-dipolar compound
Carbonitrile
Nitrile
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Cyanide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.4	ALOGPS
logP	3.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	106.73 m³·mol⁻¹	ChemAxon
Polarizability	40.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.95	30932474
DeepCCS	[M-H]-	182.592	30932474
DeepCCS	[M-2H]-	216.445	30932474
DeepCCS	[M+Na]+	191.673	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.5807 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1872.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	255.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	473.3 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	587.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	930.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.3 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	1179.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	364.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	278.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	135.8 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	12.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-	CC1(C)OC2=C(C=C(C=C2)C#N)C(N=C(NC#N)NC2=CC=C(Cl)C=C2)C1O	4429.3	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-	CC1(C)OC2=C(C=C(C=C2)C#N)C(N=C(NC#N)NC2=CC=C(Cl)C=C2)C1O	3230.0	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-	CC1(C)OC2=C(C=C(C=C2)C#N)C(N=C(NC#N)NC2=CC=C(Cl)C=C2)C1O	3738.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C)C1O[Si](C)(C)C	3413.5	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C)C1O[Si](C)(C)C	3193.6	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C)C1O[Si](C)(C)C	4776.5	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	3293.5	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	2997.5	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	4774.7	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O	3304.6	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O	3180.0	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O	4873.7	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	3246.3	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	3097.1	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1O[Si](C)(C)C	4516.6	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3813.5	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3607.5	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC2=CC=C(Cl)C=C2)N(C#N)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4806.0	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3696.5	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3451.3	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #2	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(NC#N)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4821.9	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O	3687.2	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O	3528.1	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,2TBDMS,isomer #3	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O	4854.9	Standard polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3837.8	Semi standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3650.4	Standard non polar	33892256
Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-,3TBDMS,isomer #1	CC1(C)OC2=CC=C(C#N)C=C2C(N=C(N(C#N)[Si](C)(C)C(C)(C)C)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4598.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2739000000-c11abc82a51e328a05ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- GC-MS (TBDMS_1_3) - 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 - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 10V, Positive-QTOF	splash10-0002-0019000000-ffc6113fae7ac33212ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 20V, Positive-QTOF	splash10-0ue9-0966000000-5cf8a855c850c9130a23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 40V, Positive-QTOF	splash10-0fbc-2911000000-5dedbff6e05fe8602ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 10V, Negative-QTOF	splash10-0006-1109000000-d2066a53c875db7f1828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 20V, Negative-QTOF	splash10-0006-9405000000-80d2f998402bfd8a68e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- 40V, Negative-QTOF	splash10-004i-5900000000-d3c0e51a3c09f9ccfe8d	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

13445341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

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PubChem Compound

18473688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans- (HMDB0249514)

MOL for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

3D MOL for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

3D SDF for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

3D-SDF for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

PDB for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

3D PDB for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

SMILES for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

INCHI for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

Structure for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

3D Structure for HMDB0249514 (Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra