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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:32:52 UTC

Update Date

2021-09-26 23:06:20 UTC

HMDB ID

HMDB0253234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hycanthone

Description

hycanthone, also known as hicantona, belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom. Based on a literature review a significant number of articles have been published on hycanthone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hycanthone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hycanthone 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

HMDB0253234
     RDKit          3D
Hycanthone
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.4409   -1.8023    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.6129    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.0154   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.6432   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    1.7741    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.8646   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.2875   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.1297   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.5323   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6579   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -2.4829   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.2241   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.0560   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -3.0963   -2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -1.1085   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.6810    0.3803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.7986    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    1.4091    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352    2.6525    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    3.2874    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.6516    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    1.3903    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.9465    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6440    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.2532   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -2.5391    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -2.3345    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.5308    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.1146    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -0.0023    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.1507   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.0617   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    2.1631    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    2.5554    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.5014    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.3772   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    1.7649   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.7220   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.8320   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.5149    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.9191   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -3.3473   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -4.1760   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.9687   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.1923   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    0.8233    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    3.1570    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    4.2626    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    3.2169    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  9  1  0
 25 15  2  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END


  Mrv1572004221603182D          

 25 27  0  0  0  0            999 V2000
   -0.8250    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    6.3789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253234

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

> <INCHI_KEY>
MFZWMTSUNYWVBU-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O2S

> <MOLECULAR_WEIGHT>
356.48

> <EXACT_MASS>
356.155849195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99160968687244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.7357912926666663

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.947414029171817

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.787850078743098

> <JCHEM_PKA_STRONGEST_BASIC>
8.66988196715969

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
107.78559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hycanthone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253234
     RDKit          3D
Hycanthone
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.4409   -1.8023    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.6129    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.0154   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.6432   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    1.7741    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.8646   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.2875   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.1297   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.5323   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6579   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -2.4829   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.2241   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.0560   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -3.0963   -2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -1.1085   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.6810    0.3803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.7986    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    1.4091    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352    2.6525    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    3.2874    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.6516    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    1.3903    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.9465    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6440    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.2532   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -2.5391    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -2.3345    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.5308    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.1146    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -0.0023    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.1507   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.0617   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    2.1631    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    2.5554    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.5014    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.3772   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    1.7649   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.7220   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.8320   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.5149    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.9191   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -3.3473   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -4.1760   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.9687   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.1923   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    0.8233    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    3.1570    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    4.2626    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    3.2169    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  9  1  0
 25 15  2  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -1.540   6.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   6.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   7.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.320   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.010   7.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550  10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390  13.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  11.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   7.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.700  14.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930  13.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.240   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390  10.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.010  10.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930  10.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.700   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.700  11.907   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.620   9.240   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.770   7.906   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.240  14.575   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.930   7.906   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       9.240  11.907   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   22                                                       
CONECT    4    2   22                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   17                                                       
CONECT    9   10   14                                                       
CONECT   10    9   16                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   14   23                                                       
CONECT   14    9   13   20                                                  
CONECT   15    7   17   19                                                  
CONECT   16   10   18   21                                                  
CONECT   17    8   15   25                                                  
CONECT   18   16   19   20                                                  
CONECT   19   15   18   24                                                  
CONECT   20   14   18   25                                                  
CONECT   21   11   16                                                       
CONECT   22    3    4   12                                                  
CONECT   23   13                                                            
CONECT   24   19                                                            
CONECT   25   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0253234
HETATM    1  C1  UNL     1       4.441  -1.802   1.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.454  -0.613   0.738  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.778   0.015  -0.486  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.153   0.643  -0.396  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.105   1.774   0.610  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.935   0.865  -1.201  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.667   0.287  -1.739  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.640   0.130  -0.720  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.557  -0.532  -0.915  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.562  -1.658  -1.761  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.637  -2.483  -1.923  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.778  -2.224  -1.221  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.006  -3.056  -1.143  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.760  -3.096  -2.316  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.785  -1.109  -0.365  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.295  -0.681   0.380  1.00  0.00           S  
HETATM   17  C13 UNL     1      -4.167   0.799   1.209  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.244   1.409   1.791  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.235   2.652   2.384  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.976   3.287   2.349  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.899   2.652   1.758  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.950   1.390   1.166  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.786   0.947   0.538  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.797   1.644   0.633  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.741  -0.253  -0.187  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.835  -2.539   1.600  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.659  -2.334   0.039  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.310  -1.531   1.543  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.446  -1.115   0.641  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.426  -0.002   1.626  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.821  -0.151  -0.152  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.268   1.062  -1.407  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.088   2.163   0.746  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.754   2.555   0.182  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.505   1.501   1.608  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.461   1.377  -2.062  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.590   1.765  -0.567  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.360   0.722  -2.689  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.899  -0.832  -2.049  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.800   0.515   0.257  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.367  -1.919  -2.297  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.662  -3.347  -2.591  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.552  -4.176  -1.125  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.522  -2.969  -0.236  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.717  -3.192  -2.154  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.188   0.823   1.773  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.044   3.157   2.820  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.956   4.263   2.782  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.946   3.217   1.832  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    6
CONECT    4    5   31   32
CONECT    5   33   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40
CONECT    9   10   10   25
CONECT   10   11   41
CONECT   11   12   12   42
CONECT   12   13   15
CONECT   13   14   43   44
CONECT   14   45
CONECT   15   16   25   25
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23
CONECT   23   24   24   25
END

HMDB0253234
     RDKit          3D
Hycanthone
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.4409   -1.8023    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.6129    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.0154   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.6432   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    1.7741    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.8646   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.2875   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.1297   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.5323   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6579   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -2.4829   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.2241   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -3.0560   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -3.0963   -2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -1.1085   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.6810    0.3803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.7986    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    1.4091    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352    2.6525    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    3.2874    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.6516    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    1.3903    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.9465    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6440    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.2532   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -2.5391    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -2.3345    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.5308    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.1146    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -0.0023    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.1507   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    1.0617   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    2.1631    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    2.5554    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.5014    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    1.3772   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    1.7649   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.7220   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.8320   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.5149    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.9191   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -3.3473   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -4.1760   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.9687   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.1923   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    0.8233    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    3.1570    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    4.2626    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    3.2169    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  9  1  0
 25 15  2  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one	ChEBI
1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one	ChEBI
1-(2-Diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one	ChEBI
Hicantona	ChEBI
Hycanthon	ChEBI
Hycanthonum	ChEBI
Lucanthone metabolite	ChEBI

Chemical Formula

C₂₀H₂₄N₂O₂S

Average Molecular Weight

356.48

Monoisotopic Molecular Weight

356.155849195

IUPAC Name

1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one

Traditional Name

hycanthone

CAS Registry Number

Not Available

SMILES

CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1

InChI Identifier

InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

InChI Key

MFZWMTSUNYWVBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiochromenes

Sub Class

Not Available

Direct Parent

Thiochromenes

Alternative Parents

Substituents

Thiochromene
1-benzothiopyran
Benzothiopyran
Secondary aliphatic/aromatic amine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

thioxanthenes (CHEBI:52768 )

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	3.87	ALOGPS
logP	3.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.79	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	40.99 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.203	30932474
DeepCCS	[M-H]-	184.845	30932474
DeepCCS	[M-2H]-	218.187	30932474
DeepCCS	[M+Na]+	193.414	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hycanthone	CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1	4507.6	Standard polar	33892256
Hycanthone	CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1	3348.3	Standard non polar	33892256
Hycanthone	CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1	3518.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hycanthone,2TMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C	3092.1	Semi standard non polar	33892256
Hycanthone,2TMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C	3034.7	Standard non polar	33892256
Hycanthone,2TMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C	3556.5	Standard polar	33892256
Hycanthone,2TBDMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C(C)(C)C	3482.1	Semi standard non polar	33892256
Hycanthone,2TBDMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C(C)(C)C	3384.4	Standard non polar	33892256
Hycanthone,2TBDMS,isomer #1	CCN(CC)CCN(C1=CC=C(CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1S2)[Si](C)(C)C(C)(C)C	3716.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9055000000-b0669a118e38cea56f5e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hycanthone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 30V, Positive-QTOF	splash10-0udi-0960000000-a482409b90546359f812	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 40V, Positive-QTOF	splash10-0udi-0970000000-76e23bee7b84847729db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 20V, Positive-QTOF	splash10-0zfr-0936000000-e67a22d7d9715db3bcdf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 10V, Positive-QTOF	splash10-0a4i-0009000000-58fd6505b2bc0f9f852b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 50V, Positive-QTOF	splash10-0udi-0790000000-9ab1a7952b49a96360b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hycanthone 50V, Positive-QTOF	splash10-0udi-0790000000-34390e8b5eed7da5656b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 10V, Positive-QTOF	splash10-052r-0129000000-45d8e4a44ddfe74bf630	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 20V, Positive-QTOF	splash10-0udi-3794000000-0c2e1d17e3bfd6f19fb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 40V, Positive-QTOF	splash10-006x-9380000000-6c7ebe5dcb0fb29a081e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 10V, Negative-QTOF	splash10-0a4i-0009000000-bbf18d2ad611a02de734	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 20V, Negative-QTOF	splash10-0a70-2039000000-41f8cf65e70e9946924b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 40V, Negative-QTOF	splash10-05fu-9250000000-fd1a92ce9e10c92c091e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 10V, Positive-QTOF	splash10-0a4i-0009000000-71e41616f8ccbc5e0f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 20V, Positive-QTOF	splash10-0pb9-1629000000-7a123226fe559accab30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 40V, Positive-QTOF	splash10-0fk9-9330000000-b154ebb1de579dbaa41f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 10V, Negative-QTOF	splash10-0a4i-0009000000-405b5b5ad5d421b9ab89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 20V, Negative-QTOF	splash10-0a4i-0039000000-377d4a9dd94a1ff86022	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hycanthone 40V, Negative-QTOF	splash10-00ko-0090000000-16154228d4474bd82184	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

3508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hycanthone

METLIN ID

Not Available

PubChem Compound

3634

PDB ID

Not Available

ChEBI ID

52768

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 Hycanthone (HMDB0253234)

MOL for HMDB0253234 (Hycanthone)

3D MOL for HMDB0253234 (Hycanthone)

3D SDF for HMDB0253234 (Hycanthone)

3D-SDF for HMDB0253234 (Hycanthone)

PDB for HMDB0253234 (Hycanthone)

3D PDB for HMDB0253234 (Hycanthone)

SMILES for HMDB0253234 (Hycanthone)

INCHI for HMDB0253234 (Hycanthone)

Structure for HMDB0253234 (Hycanthone)

3D Structure for HMDB0253234 (Hycanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra