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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:07:26 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041436

Secondary Accession Numbers

HMDB41436

Metabolite Identification

Common Name

Citbismine E

Description

Citbismine E belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Citbismine E has been detected, but not quantified in, citrus. This could make citbismine e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citbismine E.

Structure

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


  Mrv0541 02241210182D          

 49 55  0  0  0  0            999 V2000
   -1.7702   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0622   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
M  END

HMDB0041436
     RDKit          3D
Citbismine E
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.8173    4.0048    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210182D          

 49 55  0  0  0  0            999 V2000
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    2.9741   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1156    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2825    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 20  1  0  0  0  0
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 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041436

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3

> <INCHI_KEY>
CWDCMHOLSPPPAS-UHFFFAOYSA-N

> <FORMULA>
C36H34N2O11

> <MOLECULAR_WEIGHT>
670.662

> <EXACT_MASS>
670.21625994

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
68.06368944615596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.333199647666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.567809347490483

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911110586176043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115512523128828

> <JCHEM_POLAR_SURFACE_AREA>
178.68999999999997

> <JCHEM_REFRACTIVITY>
178.53090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041436
     RDKit          3D
Citbismine E
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.8173    4.0048    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    3.1402    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.8860   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5544    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3218    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.5618   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.1874   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.0319   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    1.0501   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.3522   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.4127   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.6119   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -0.2522   -3.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -1.2950   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4440   -3.8544    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -4.1477    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -3.2803    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -3.5084    4.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -2.1199    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.3595    3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1206   -1.8785    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.8346    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.2379    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.6351   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.7691   -3.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0784    3.6248   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    4.1094   -4.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.8831   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    3.2869   -3.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.7779   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3440   -1.6511    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.8349    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    0.0227    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.2564    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.0680    0.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.8429    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    3.5838    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3403    2.2539    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1069   -0.0534   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4251    0.4747    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -0.1473    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9738    1.2259    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0903   -0.3934    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    0.1167    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6257    0.3627    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    1.6556    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.4189    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 49 82  1  0
 49 83  1  0
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  C   UNK     0      -3.304  -0.263   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.983  -1.057   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.983  -2.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.660  -3.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.660  -4.759   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.983  -5.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.304  -4.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.304  -3.304   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.626  -2.511   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.172  -7.006   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.660  -1.057   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.660  -2.511   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.850  -3.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.172  -2.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.569  -1.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.023  -0.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.552  -2.246   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.493  -3.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.493  -4.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.172  -5.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.850  -4.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.660  -5.552   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.660  -7.006   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.270   0.396   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.816   0.396   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.023   1.719   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.476   1.719   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.948   7.006   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.626   6.213   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.626   4.759   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.437   3.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.437   2.511   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.626   1.719   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.948   2.511   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.948   3.966   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.270   4.759   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.527   0.264   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.172   4.759   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.362   3.966   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.114   0.264   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.114   1.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.793   2.511   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.527   1.719   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.850   2.511   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.850   3.966   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.527   4.759   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.793   3.966   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.114   4.759   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -2.114   6.213   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   20                                                            
CONECT   11   12                                                            
CONECT   12    4   11   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   14   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   10   19   21                                                  
CONECT   21   13   20   22                                                  
CONECT   22    5   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   16   24   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   29                                                            
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   48                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   30   34   36                                                  
CONECT   36   35                                                            
CONECT   37   43                                                            
CONECT   38   39   45                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   32   40   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   37   42   44                                                  
CONECT   44   15   43   45                                                  
CONECT   45   38   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   42   46   48                                                  
CONECT   48   31   47   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0041436
HETATM    1  C1  UNL     1       0.817   4.005   1.114  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.119   3.140   0.274  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.612   1.886  -0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.821   1.554   0.550  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.379   0.322   0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.696  -0.562  -0.536  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.474  -0.187  -1.107  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.150  -1.032  -1.892  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.110   1.050  -0.873  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.387   1.352  -1.466  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.518   0.413  -1.660  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.926   0.612  -2.998  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.832  -0.252  -3.609  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.317  -1.295  -2.883  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.214  -2.191  -3.436  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.920  -1.484  -1.564  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.408  -2.549  -0.848  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.218  -3.320  -1.434  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.011  -2.739   0.446  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.444  -3.854   1.135  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.037  -4.148   2.408  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.152  -3.280   3.022  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.697  -3.508   4.295  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.674  -2.120   2.369  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.795  -1.359   3.086  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.002  -0.445   4.108  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.121  -1.879   1.093  1.00  0.00           C  
HETATM   28  N1  UNL     1      -2.662  -0.835   0.361  1.00  0.00           N  
HETATM   29  C22 UNL     1      -2.054   0.238   1.114  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.015  -0.635  -0.906  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.270   1.769  -3.474  1.00  0.00           O  
HETATM   32  C24 UNL     1      -1.841   2.499  -2.233  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.078   3.625  -2.745  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.884   4.109  -4.033  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.006   4.883  -1.976  1.00  0.00           C  
HETATM   36  O8  UNL     1       0.099   3.287  -3.462  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.268  -1.778  -0.789  1.00  0.00           C  
HETATM   38  O9  UNL     1       1.693  -2.592  -1.530  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.480  -2.155  -0.251  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.042  -3.389  -0.528  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.254  -3.785  -0.010  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.916  -2.908   0.809  1.00  0.00           C  
HETATM   43  O10 UNL     1       7.138  -3.294   1.337  1.00  0.00           O  
HETATM   44  C33 UNL     1       5.344  -1.651   1.091  1.00  0.00           C  
HETATM   45  O11 UNL     1       6.073  -0.835   1.907  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.068   0.023   1.312  1.00  0.00           C  
HETATM   47  C35 UNL     1       4.144  -1.256   0.586  1.00  0.00           C  
HETATM   48  N2  UNL     1       3.583  -0.068   0.838  1.00  0.00           N  
HETATM   49  C36 UNL     1       4.173   0.843   1.784  1.00  0.00           C  
HETATM   50  H1  UNL     1       0.983   3.584   2.137  1.00  0.00           H  
HETATM   51  H2  UNL     1       0.244   4.946   1.274  1.00  0.00           H  
HETATM   52  H3  UNL     1       1.822   4.200   0.684  1.00  0.00           H  
HETATM   53  H4  UNL     1       2.340   2.254   1.171  1.00  0.00           H  
HETATM   54  H5  UNL     1      -0.251  -1.847  -2.341  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.895   0.950  -2.486  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.107  -0.053  -4.635  1.00  0.00           H  
HETATM   57  H8  UNL     1      -5.542  -2.116  -4.379  1.00  0.00           H  
HETATM   58  H9  UNL     1      -5.140  -4.517   0.622  1.00  0.00           H  
HETATM   59  H10 UNL     1      -4.389  -5.029   2.932  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.987  -4.313   4.836  1.00  0.00           H  
HETATM   61  H12 UNL     1      -1.425   0.475   3.915  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.058  -0.147   4.273  1.00  0.00           H  
HETATM   63  H14 UNL     1      -1.569  -0.882   5.052  1.00  0.00           H  
HETATM   64  H15 UNL     1      -2.814   0.440   1.978  1.00  0.00           H  
HETATM   65  H16 UNL     1      -1.974   1.226   0.763  1.00  0.00           H  
HETATM   66  H17 UNL     1      -1.084  -0.058   1.423  1.00  0.00           H  
HETATM   67  H18 UNL     1      -2.833   2.905  -1.961  1.00  0.00           H  
HETATM   68  H19 UNL     1      -2.926   4.228  -3.663  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.840   3.339  -4.798  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.505   5.080  -4.341  1.00  0.00           H  
HETATM   71  H22 UNL     1       0.029   5.136  -1.598  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.703   4.790  -1.090  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.329   5.814  -2.480  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.099   2.702  -4.215  1.00  0.00           H  
HETATM   75  H26 UNL     1       3.493  -4.059  -1.179  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.674  -4.760  -0.242  1.00  0.00           H  
HETATM   77  H28 UNL     1       7.669  -2.704   1.941  1.00  0.00           H  
HETATM   78  H29 UNL     1       8.090  -0.393   1.466  1.00  0.00           H  
HETATM   79  H30 UNL     1       6.906   0.117   0.230  1.00  0.00           H  
HETATM   80  H31 UNL     1       7.068   1.030   1.758  1.00  0.00           H  
HETATM   81  H32 UNL     1       4.626   0.363   2.682  1.00  0.00           H  
HETATM   82  H33 UNL     1       4.748   1.656   1.326  1.00  0.00           H  
HETATM   83  H34 UNL     1       3.331   1.419   2.328  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   53
CONECT    5    6    6   48
CONECT    6    7   37
CONECT    7    8    9    9
CONECT    8   54
CONECT    9   10
CONECT   10   11   32   55
CONECT   11   12   30   30
CONECT   12   13   13   31
CONECT   13   14   56
CONECT   14   15   16   16
CONECT   15   57
CONECT   16   17   30
CONECT   17   18   18   19
CONECT   19   20   20   27
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   24
CONECT   23   60
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   61   62   63
CONECT   27   28
CONECT   28   29   30
CONECT   29   64   65   66
CONECT   31   32
CONECT   32   33   67
CONECT   33   34   35   36
CONECT   34   68   69   70
CONECT   35   71   72   73
CONECT   36   74
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   75
CONECT   41   42   42   76
CONECT   42   43   44
CONECT   43   77
CONECT   44   45   47   47
CONECT   45   46
CONECT   46   78   79   80
CONECT   47   48
CONECT   48   49
CONECT   49   81   82   83
END

HMDB0041436
     RDKit          3D
Citbismine E
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.8173    4.0048    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    3.1402    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.8860   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5544    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3218    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.5618   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.1874   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.0319   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    1.0501   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.3522   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.4127   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.6119   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -0.2522   -3.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -1.2950   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -2.1914   -3.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -1.4836   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -2.5486   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183   -3.3198   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -2.7387    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -3.8544    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -4.1477    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -3.2803    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -3.5084    4.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -2.1199    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.3595    3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.4452    4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.8785    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.8346    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.2379    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.6351   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.7691   -3.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    2.4986   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    3.6248   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    4.1094   -4.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    4.8831   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    3.2869   -3.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.7779   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -2.5919   -1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -2.1547   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -3.3890   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -3.7845   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -2.9078    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -3.2938    1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.6511    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.8349    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    0.0227    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.2564    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.0680    0.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.8429    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    3.5838    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    4.9462    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    4.2005    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.2539    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.8468   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.9499   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.0534   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -2.1155   -4.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -4.5166    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -5.0285    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -4.3126    4.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.4747    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -0.1473    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -0.8822    5.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.4405    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.2259    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.0577    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    2.9048   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    4.2275   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    3.3393   -4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    5.0795   -4.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    5.1358   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.7896   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    5.8144   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.7021   -4.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -4.0586   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -4.7604   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695   -2.7042    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -0.3934    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    0.1167    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    1.0299    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    0.3627    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    1.6556    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.4189    2.3275 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  6 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 47 48  1  0
 48 49  1  0
  9  3  1  0
 32 10  1  0
 47 39  1  0
 48  5  1  0
 30 11  2  0
 30 16  1  0
 27 19  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  8 54  1  0
 10 55  1  0
 13 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 46 78  1  0
 46 79  1  0
 46 80  1  0
 49 81  1  0
 49 82  1  0
 49 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₁₁

Average Molecular Weight

670.662

Monoisotopic Molecular Weight

670.21625994

IUPAC Name

2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one

CAS Registry Number

173429-82-8

SMILES

COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3

InChI Key

CWDCMHOLSPPPAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Ether
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041436)
Cell membrane (HMDB: HMDB0041436)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041436)

Source

Exogenous

Exogenous (HMDB: HMDB0041436)

Food

Food (HMDB: HMDB0041436)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041436)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041436)

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	0.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.33	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.53 m³·mol⁻¹	ChemAxon
Polarizability	68.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	247.313	31661259
DarkChem	[M-H]-	241.91	31661259
DeepCCS	[M+H]+	254.204	30932474
DeepCCS	[M-H]-	252.339	30932474
DeepCCS	[M-2H]-	286.303	30932474
DeepCCS	[M+Na]+	260.118	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	251.4	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	252.5	32859911
AllCCS	[M+Na-2H]-	255.2	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.15 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9064 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2685.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	168.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	548.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	482.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	559.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	746.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	324.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1177.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	716.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citbismine E	COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1	6375.5	Standard polar	33892256
Citbismine E	COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1	4388.4	Standard non polar	33892256
Citbismine E	COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1	6066.3	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 - Citbismine E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3000019000-c4636b461d167531c52f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citbismine E GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-18	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 - Citbismine E 10V, Positive-QTOF	splash10-0fk9-0000009000-931498aae16a66bbb460	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 20V, Positive-QTOF	splash10-0fki-0002009000-de442649724f0cc0711e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 40V, Positive-QTOF	splash10-01u0-0032091000-9faff6797c41ead357d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 10V, Negative-QTOF	splash10-014i-0000009000-130868010b919f29c9f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 20V, Negative-QTOF	splash10-0udi-0013009000-d3e64137725e56303f5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 40V, Negative-QTOF	splash10-0umi-0019032000-45186c5cb8f4490440b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 10V, Negative-QTOF	splash10-014i-0000009000-57238830170a072c11d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 20V, Negative-QTOF	splash10-0gb9-0000019000-09563c520b884dbb9df7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 40V, Negative-QTOF	splash10-0002-0000091000-1c76dca2fbac4ec2df9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 10V, Positive-QTOF	splash10-00di-0000009000-ed40e6efc0f814af9aa5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 20V, Positive-QTOF	splash10-00di-0001019000-be4b359531da8d6b2c65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citbismine E 40V, Positive-QTOF	splash10-0a4i-9010066000-994916c866cd2ddadfd5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021387

KNApSAcK ID

C00052239

Chemspider ID

35015188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753143

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892441

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 Citbismine E (HMDB0041436)

MOL for HMDB0041436 (Citbismine E)

3D MOL for HMDB0041436 (Citbismine E)

3D SDF for HMDB0041436 (Citbismine E)

3D-SDF for HMDB0041436 (Citbismine E)

PDB for HMDB0041436 (Citbismine E)

3D PDB for HMDB0041436 (Citbismine E)

SMILES for HMDB0041436 (Citbismine E)

INCHI for HMDB0041436 (Citbismine E)

Structure for HMDB0041436 (Citbismine E)

3D Structure for HMDB0041436 (Citbismine E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra