Hmdb loader

Showing metabocard for 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline (HMDB0304639)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:19:05 UTC
Update Date2021-09-24 11:19:06 UTC
HMDB IDHMDB0304639
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline
Description(1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-. Based on a literature review very few articles have been published on (1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)


  Mrv1652310031818342D          

 21 23  0  0  0  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.5187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.6923    0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.5687    0.0000 H   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
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  6  0  0  0
 19 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 21  1  6  0  0  0
M  END
Download

3D MOL for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

HMDB0304639
     RDKit          3D
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3308    1.5808   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    0.4165   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2135    0.6667   -1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.2574   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.3207   -0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1104    0.5554    0.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4188    0.2184    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.1805    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.1626    1.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0453   -0.4925    2.9205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.5641    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.5352    1.7249 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    0.3274   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.8930   -1.6699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -0.5523   -0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3866   -1.4261   -2.3943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.3964    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.1957    0.5916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -2.5333    0.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.5682   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1362   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.2804   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.6545    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.3071    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.7796    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8  2  1  0
 17  9  1  0
 15  5  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  6
  7 24  1  0
  7 25  1  0
M  END
Download

3D SDF for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)


  Mrv1652310031818342D          

 21 23  0  0  0  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.5187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.6923    0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.5687    0.0000 H   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
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  6  0  0  0
 19 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 21  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304639

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CO[S@](=O)OC[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19-

> <INCHI_KEY>
RDYMFSUJUZBWLH-FYHLGZKHSA-N

> <FORMULA>
C9H6Cl6O3S

> <MOLECULAR_WEIGHT>
406.9

> <EXACT_MASS>
403.8168814

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.631570136927422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.5991262023333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4864099707963145

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
76.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

HMDB0304639
     RDKit          3D
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3308    1.5808   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    0.4165   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2135    0.6667   -1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.2574   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.3207   -0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1104    0.5554    0.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4188    0.2184    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.1805    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.1626    1.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0453   -0.4925    2.9205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.5641    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.5352    1.7249 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    0.3274   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.8930   -1.6699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -0.5523   -0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3866   -1.4261   -2.3943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.3964    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.1957    0.5916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -2.5333    0.4574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.5682   -2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1362   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.2804   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.6545    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.3071    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.7796    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8  2  1  0
 17  9  1  0
 15  5  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  6
  7 24  1  0
  7 25  1  0
M  END
Download

PDB for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

HEADER    PROTEIN                                 03-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-18         0                                  
HETATM    1  C   UNK     0       4.798   3.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.776  -0.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.645   2.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.788   0.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.920   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.911   0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.259   2.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.240  -0.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.864   1.297   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -0.469   2.883   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -0.493  -0.255   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.099   4.449   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.037  -1.873   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.298   1.465   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       3.034   0.187   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       8.557   1.256   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.297   2.658   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.280  -0.117   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       6.957   1.266   0.000  0.00  0.00           S+0
HETATM   20  H   UNK     0       5.026   1.584   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.545  -1.062   0.000  0.00  0.00           H+0
CONECT    1    3   17                                                       
CONECT    2    4   18                                                       
CONECT    3    1    4    7   20                                             
CONECT    4    2    3    8   21                                             
CONECT    5    6    7   10                                                  
CONECT    6    5    8   11                                                  
CONECT    7    3    5    9   12                                             
CONECT    8    4    6    9   13                                             
CONECT    9    7    8   14   15                                             
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   19                                                            
CONECT   17    1   19                                                       
CONECT   18    2   19                                                       
CONECT   19   16   17   18                                                  
CONECT   20    3                                                            
CONECT   21    4                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
Download

3D PDB for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

COMPND    HMDB0304639
HETATM    1  O1  UNL     1       4.331   1.581  -0.621  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.324   0.416  -0.319  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.213   0.667  -1.655  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.191  -0.257  -1.461  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.006   0.321  -0.796  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.110   0.555   0.667  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.419   0.218   1.278  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.373   1.181   0.942  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.070  -0.163   1.249  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -1.045  -0.493   2.921  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -2.287   0.564   0.742  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -3.351   1.535   1.725  1.00  0.00          CL  
HETATM   13  C7  UNL     1      -2.390   0.327  -0.572  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -3.607   0.893  -1.670  1.00  0.00          CL  
HETATM   15  C8  UNL     1      -1.215  -0.552  -0.945  1.00  0.00           C  
HETATM   16 CL4  UNL     1      -1.387  -1.426  -2.394  1.00  0.00          CL  
HETATM   17  C9  UNL     1      -1.198  -1.396   0.339  1.00  0.00           C  
HETATM   18 CL5  UNL     1      -2.763  -2.196   0.592  1.00  0.00          CL  
HETATM   19 CL6  UNL     1       0.074  -2.533   0.457  1.00  0.00          CL  
HETATM   20  H1  UNL     1       0.873  -0.568  -2.495  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.627  -1.136  -0.996  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.247   1.280  -1.344  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.067   1.654   0.868  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.294   0.307   2.395  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.804  -0.780   1.093  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4
CONECT    4    5   20   21
CONECT    5    6   15   22
CONECT    6    7    9   23
CONECT    7    8   24   25
CONECT    9   10   11   17
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   15   16   17
CONECT   17   18   19
END
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SMILES for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

[H][C@]12CO[S@](=O)OC[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
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INCHI for HMDB0304639 (6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline)

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-endoSulfanGenerator
b-endoSulphanGenerator
beta-endoSulphanGenerator
Β-endosulfanGenerator
Β-endosulphanGenerator
Chemical FormulaC9H6Cl6O3S
Average Molecular Weight406.9
Monoisotopic Molecular Weight403.8168814
IUPAC Name(1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one
Traditional Name(1R,2R,5R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one
CAS Registry NumberNot Available
SMILES
[H][C@]12CO[S@](=O)OC[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19-
InChI KeyRDYMFSUJUZBWLH-FYHLGZKHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic sulfites
Direct ParentSulfite esters
Alternative Parents
Substituents
  • Sulfite ester
  • Oxacycle
  • Chloroalkene
  • Haloalkene
  • Organoheterocyclic compound
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.32ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.98 m³·mol⁻¹ChemAxon
Polarizability31.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+168.02332859911
AllCCS[M+H-H2O]+165.4532859911
AllCCS[M+Na]+171.06832859911
AllCCS[M+NH4]+170.3932859911
AllCCS[M-H]-166.84132859911
AllCCS[M+Na-2H]-166.97932859911
AllCCS[M+HCOO]-167.24432859911
DeepCCS[M-2H]-203.60830932474
DeepCCS[M+Na]+178.39630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 10V, Positive-QTOFsplash10-0udi-0021900000-756f585a64cbe55e7daa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 20V, Positive-QTOFsplash10-0079-0009000000-786e58cb3da4267cf13f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 40V, Positive-QTOFsplash10-006t-1095000000-e45b8a4df545606308442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 10V, Negative-QTOFsplash10-0udi-0001900000-7f72e4f1c3b629bc3d8c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 20V, Negative-QTOFsplash10-0006-0095300000-5a2cb2c6d84ef88b71112019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 40V, Negative-QTOFsplash10-0uy0-2009000000-98c2ce5ecda62757ca072019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 10V, Positive-QTOFsplash10-0udi-0000900000-2eefcdeb338309d303ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 20V, Positive-QTOFsplash10-0udi-0000900000-3af0d34b073e106e18b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 40V, Positive-QTOFsplash10-0uk9-0009500000-ab8a8b8f97f0c283dcff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 10V, Negative-QTOFsplash10-0udi-0000900000-e2d19f5f0adc47d59a362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 20V, Negative-QTOFsplash10-0udi-4000900000-91cde5248808f8d1e4942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 40V, Negative-QTOFsplash10-0ue9-7000900000-5cdcfa6eb006761f93ee2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16736499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available