MiMeDB: Showing metabocard for epoxyqueuosine (MMDBc0031789)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:49:23 UTC

Update Date

2022-08-31 18:24:45 UTC

Metabolite ID

MMDBc0031789

Metabolite Identification

Common Name

epoxyqueuosine

Description

Epoxyqueuosine is an intermediate in queosine biosynthesis. Queuosine is an important 7-deazapurine-modified nucleoside that is present in certain tRNAs in bacteria and most eukaryotes. Eposyqueosiine is a subsstrate for Epoxyqueuosine reductase catalyzes the final step in the de novo synthesis of queuosine, the anticodon loop modification found in tRNA(Asp), tRNA(Asn), tRNA(His), and tRNA(Tyr)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211212D          

 39 43  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8860    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 16 22  1  1  0  0  0
 23  3  1  0  0  0  0
  8 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 11 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
  5 31  1  6  0  0  0
 32  7  1  0  0  0  0
  8 33  1  1  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 11 36  1  1  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 16 39  1  6  0  0  0
M  END


  Mrv0541 10101211212D          

 39 43  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8860    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 16 22  1  1  0  0  0
 23  3  1  0  0  0  0
  8 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 11 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
  5 31  1  6  0  0  0
 32  7  1  0  0  0  0
  8 33  1  1  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 11 36  1  1  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 16 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031789

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C12OC1([H])C([H])(NCC1=CN(C3=C1C(O)=NC(=N)N3)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O)C([H])(O)C2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7?,8-,9?,10?,11-,12?,13?,16-/m1/s1

> <INCHI_KEY>
RRCFLRBBBFZLSB-MPMHWICOSA-N

> <FORMULA>
C17H23N5O8

> <MOLECULAR_WEIGHT>
425.3932

> <EXACT_MASS>
425.154662737

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18359305382266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.4946819818691113

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.333533899256668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117179608114126

> <JCHEM_PKA_STRONGEST_BASIC>
7.186945777177899

> <JCHEM_POLAR_SURFACE_AREA>
208.33999999999997

> <JCHEM_REFRACTIVITY>
108.66729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4   19                                                       
CONECT    2    4   22                                                       
CONECT    3    5   23                                                       
CONECT    4    1    2    6                                                  
CONECT    5    3    8   29   31                                             
CONECT    6    4   14   15                                                  
CONECT    7    9   12   19   32                                             
CONECT    8    5   11   24   33                                             
CONECT    9    7   10   25   34                                             
CONECT   10    9   13   26   35                                             
CONECT   11    8   16   27   36                                             
CONECT   12    7   13   30   37                                             
CONECT   13   10   12   30   38                                             
CONECT   14    6   20   22                                                  
CONECT   15    6   21   28                                                  
CONECT   16   11   22   29   39                                             
CONECT   17   18   20   21                                                  
CONECT   18   17                                                            
CONECT   19    1    7                                                       
CONECT   20   14   17                                                       
CONECT   21   15   17                                                       
CONECT   22    2   14   16                                                  
CONECT   23    3                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   15                                                            
CONECT   29    5   16                                                       
CONECT   30   12   13                                                       
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

Synonyms

Value	Source
Nucleoside oq	MeSH
7-(5-((2,3-Epoxy-4,5-dihydroxycyclopent-1-yl)amino)methyl)-7-deazaguanosine	MeSH
Queuosine 2,3-epoxide	MeSH

Molecular Formula

C₁₇H₂₃N₅O₈

Average Mass

425.3932

Monoisotopic Mass

425.154662737

IUPAC Name

4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

Traditional Name

4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

CAS Registry Number

Not Available

SMILES

[H]C12OC1([H])C([H])(NCC1=CN(C3=C1C(O)=NC(=N)N3)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O)C([H])(O)C2([H])O

InChI Identifier

InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7?,8-,9?,10?,11-,12?,13?,16-/m1/s1

InChI Key

RRCFLRBBBFZLSB-MPMHWICOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyrimidine nucleosides and nucleotides. These are nucleoside derivatives containing a ribose derivative which is n-glycosylated to a pyrrolopyrimidine. Also called deazapurine nucleosides, they are analogs of purine nucleosides with the N atom of the purine being replaced by a C atom at position 7.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrrolopyrimidine nucleosides and nucleotides

Sub Class

Not Available

Direct Parent

Pyrrolopyrimidine nucleosides and nucleotides

Alternative Parents

Substituents

Pyrrolopyrimidine ribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Aminopyrimidine
Pyrimidone
Aralkylamine
Substituted pyrrole
Monosaccharide
Oxane
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Cyclic alcohol
Tetrahydrofuran
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Primary alcohol
Primary amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	208.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.67 m³·mol⁻¹	ChemAxon
Polarizability	41.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_46) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-0352900000-a85259aa6433a85435ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0391000000-676e48ba02c1cf255bc7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0960000000-4b96461d04f006aa653a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0190500000-4bf2c623937e408d8c12	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r6-1390000000-161e99fd241fb8a0b070	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02bf-2970000000-f7be51e3d3034bcffb3b	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135783056

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

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