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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:14 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030342

Secondary Accession Numbers

HMDB30342

Metabolite Identification

Common Name

Platydesminium

Description

Platydesminium belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton. Based on a literature review a small amount of articles have been published on Platydesminium.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030342
     RDKit          3D
Platydesminium
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5485    3.2874   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0130   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.8353   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3420   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.8350    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.4742    0.7392 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9543   -2.7100    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.0432    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -1.7090    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.2546    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0833   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.5924   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    0.1337   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.1348    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.1097    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.1052    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.2014   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.8963   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -0.8930    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7981   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    3.6718   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    3.2566    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    4.0013   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -3.0228    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -2.6242    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.5269    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.6338    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -1.7808    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    0.3270   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.5286   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.7015    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.0723    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.2775    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.3500   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.7039   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.4059   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -0.2818   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.7093    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4248   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.9038   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 13  3  1  0
 20  4  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
M  CHG  1   6   1
M  END


  Mrv0541 02241210332D          

 20 22  0  0  0  0            999 V2000
    0.7535   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
HMDB0030342

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20NO3/c1-16(2,18)13-9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13,18H,9H2,1-4H3/q+1

> <INCHI_KEY>
HXSFUGOHWOKESA-UHFFFAOYSA-N

> <FORMULA>
C16H20NO3

> <MOLECULAR_WEIGHT>
274.3349

> <EXACT_MASS>
274.144318511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.63163045115676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.288263355805079

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.285859061324903

> <JCHEM_PKA_STRONGEST_BASIC>
-3.111165246576487

> <JCHEM_POLAR_SURFACE_AREA>
42.57

> <JCHEM_REFRACTIVITY>
76.893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030342
     RDKit          3D
Platydesminium
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5485    3.2874   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0130   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.8353   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3420   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.8350    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.4742    0.7392 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9543   -2.7100    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.0432    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -1.7090    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.2546    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0833   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.5924   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    0.1337   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.1348    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.1097    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.1052    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.2014   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.8963   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -0.8930    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7981   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    3.6718   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    3.2566    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    4.0013   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -3.0228    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -2.6242    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.5269    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.6338    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -1.7808    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    0.3270   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.5286   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.7015    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.0723    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.2775    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.3500   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.7039   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.4059   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -0.2818   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.7093    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4248   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.9038   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 13  3  1  0
 20  4  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
M  CHG  1   6   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.407  -1.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.313  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.407   0.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.057   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.057  -1.155   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.391  -1.925   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      -2.726  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.058  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.393  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.393   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.058   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.726   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.391   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.391   2.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.057   3.465   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.853  -1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.393  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.853  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.853   1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.391  -3.465   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   18                                                            
CONECT   17   18                                                            
CONECT   18    2   16   17   19                                             
CONECT   19   18                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0030342
HETATM    1  C1  UNL     1       1.548   3.287  -0.781  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.499   2.013  -1.393  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.371   0.835  -0.672  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.106   0.342  -0.397  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.018  -0.835   0.323  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.090  -1.474   0.739  1.00  0.00           N1+
HETATM    7  C5  UNL     1       0.954  -2.710   1.495  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.336  -1.043   0.502  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.464  -1.709   0.935  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.741  -1.255   0.684  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.869  -0.083  -0.033  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.748   0.592  -0.472  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.472   0.134  -0.218  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.387  -1.135   0.477  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.073   0.110   0.376  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.506  -0.105   0.010  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.229   1.201  -0.055  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.585  -0.896  -1.264  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.081  -0.893   1.027  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.284   0.798  -0.707  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.584   3.672  -0.690  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.118   3.257   0.262  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.940   4.001  -1.376  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.129  -3.023   1.526  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.285  -2.624   2.532  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.474  -3.527   0.939  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.322  -2.634   1.500  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.627  -1.781   1.026  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.856   0.327  -0.263  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.845   1.529  -1.044  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.945   0.702   1.301  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.563   2.072   0.108  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.051   1.277   0.702  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.702   1.350  -1.046  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.808  -1.704  -1.211  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.571  -1.406  -1.333  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.378  -0.282  -2.161  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.058  -0.709   1.020  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.517   0.425  -1.713  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.366   1.904  -0.651  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   20
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   24   25   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   14   15
CONECT   15   16   20   31
CONECT   16   17   18   19
CONECT   17   32   33   34
CONECT   18   35   36   37
CONECT   19   38
CONECT   20   39   40
END

HMDB0030342
     RDKit          3D
Platydesminium
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5485    3.2874   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0130   -1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.8353   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.3420   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.8350    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -1.4742    0.7392 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9543   -2.7100    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.0432    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -1.7090    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.2546    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -0.0833   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.5924   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    0.1337   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.1348    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.1097    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.1052    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.2014   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.8963   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -0.8930    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7981   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    3.6718   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    3.2566    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    4.0013   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -3.0228    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -2.6242    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.5269    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.6338    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -1.7808    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    0.3270   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    1.5286   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.7015    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.0723    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.2775    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.3500   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.7039   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -1.4059   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -0.2818   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.7093    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4248   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.9038   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 13  3  1  0
 20  4  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
M  CHG  1   6   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀NO₃

Average Molecular Weight

274.3349

Monoisotopic Molecular Weight

274.144318511

IUPAC Name

2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium

Traditional Name

2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium

CAS Registry Number

Not Available

SMILES

COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O

InChI Identifier

InChI=1S/C16H20NO3/c1-16(2,18)13-9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13,18H,9H2,1-4H3/q+1

InChI Key

HXSFUGOHWOKESA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Dihydrofuranoquinolines

Direct Parent

Dihydrofuranoquinolines

Alternative Parents

Substituents

Dihydrofuranoquinoline
Alkyl aryl ether
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030342)
Cytoplasm (HMDB: HMDB0030342)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030342)

Source

Endogenous

Endogenous (HMDB: HMDB0030342)

Plant

Plant (HMDB: HMDB0030342)

Exogenous

Food

Food (HMDB: HMDB0030342)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 196 °C	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
Water Solubility	0.0017 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.89 m³·mol⁻¹	ChemAxon
Polarizability	30.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	158.432	30932474
DeepCCS	[M-H]-	156.074	30932474
DeepCCS	[M-2H]-	189.88	30932474
DeepCCS	[M+Na]+	165.075	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.3	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.4	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Platydesminium	COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O	3107.7	Standard polar	33892256
Platydesminium	COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O	2212.8	Standard non polar	33892256
Platydesminium	COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O	2356.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Platydesminium,1TMS,isomer #1	COC1=C2CC(C(C)(C)O[Si](C)(C)C)OC2=[N+](C)C2=CC=CC=C12	2397.6	Semi standard non polar	33892256
Platydesminium,1TBDMS,isomer #1	COC1=C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2=[N+](C)C2=CC=CC=C12	2605.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Platydesminium GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9580000000-beaed75a82cdf88ad537	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Platydesminium GC-MS (1 TMS) - 70eV, Positive	splash10-00gr-9612000000-e6a9cf9cfd0bd6b9deaa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Platydesminium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Platydesminium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Platydesminium 10V, Positive-QTOF	splash10-004i-0090000000-756b5e3f593f4136d3c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 20V, Positive-QTOF	splash10-016r-4090000000-e06cc3b391f66f2dba3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 40V, Positive-QTOF	splash10-0a4i-9610000000-83e437c46ffeb2ca2daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 10V, Negative-QTOF	splash10-00di-0090000000-7979c760964dfe2f8efd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 20V, Negative-QTOF	splash10-00di-0090000000-90532c583586d8a7bcd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 40V, Negative-QTOF	splash10-0a4i-6900000000-1e61e084335628466ad8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 10V, Positive-QTOF	splash10-00di-0090000000-23dc6c2e2740d54ba7bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 20V, Positive-QTOF	splash10-05fr-0090000000-99cac0cffabf14bf613c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Platydesminium 40V, Positive-QTOF	splash10-024i-1950000000-df400b8f314fbe1a741f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002185

KNApSAcK ID

Not Available

Chemspider ID

4477984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319758

PDB ID

Not Available

ChEBI ID

174620

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Platydesminium (HMDB0030342)

MOL for HMDB0030342 (Platydesminium)

3D MOL for HMDB0030342 (Platydesminium)

3D SDF for HMDB0030342 (Platydesminium)

3D-SDF for HMDB0030342 (Platydesminium)

PDB for HMDB0030342 (Platydesminium)

3D PDB for HMDB0030342 (Platydesminium)

SMILES for HMDB0030342 (Platydesminium)

INCHI for HMDB0030342 (Platydesminium)

Structure for HMDB0030342 (Platydesminium)

3D Structure for HMDB0030342 (Platydesminium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra