MiMeDB: Showing metabocard for Sch 210971 (MMDBc0012831)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:16:35 UTC

Update Date

2022-08-31 06:35:10 UTC

Metabolite ID

MMDBc0012831

Metabolite Identification

Common Name

Sch 210971

Description

SCH 210971 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. SCH 210971 is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106162D          

 40 42  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1127    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5912   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -1.2712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1787   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  6  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  1  6  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  6  0  0  0
 17 11  1  6  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  6  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25  5  1  1  0  0  0
 25 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 25 32  1  1  0  0  0
 33  6  1  0  0  0  0
 12 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END


  Mrv1652305152106162D          

 40 42  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1127    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5912   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -1.2712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1787   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  6  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  1  6  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  6  0  0  0
 17 11  1  6  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  6  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25  5  1  1  0  0  0
 25 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 25 32  1  1  0  0  0
 33  6  1  0  0  0  0
 12 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012831

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\C)[C@]1([H])C=C[C@]2([H])C[C@]([H])(C)C[C@]([H])(C)[C@@]2([H])[C@]1([H])C(\O)=C1\C(O)=N[C@]([H])(C[C@](C)(O)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1

> <INCHI_KEY>
AVZATKWNGXCSDN-UPZXKQCMSA-N

> <FORMULA>
C25H35NO6

> <MOLECULAR_WEIGHT>
445.556

> <EXACT_MASS>
445.246437851

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.47209071780205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-[(2R,4E)-4-{[(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-hydroxy-3-oxo-3,4-dihydro-2H-pyrrol-2-yl]-2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.6005664186666664

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.317400534410175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308422448146625

> <JCHEM_PKA_STRONGEST_BASIC>
1.068995640660911

> <JCHEM_POLAR_SURFACE_AREA>
127.42000000000002

> <JCHEM_REFRACTIVITY>
123.69769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(2R,4E)-4-{[(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-hydroxy-3-oxo-2H-pyrrol-2-yl]-2-hydroxy-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.113   0.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.786  -1.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.635  -1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.210   1.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.104  -1.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.073  -0.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.173  -2.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.446  -3.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.540  -2.373   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.334  -2.622   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -0.393   1.363   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.317  -3.332   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.977  -3.458   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.819  -5.026   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.295  -3.278   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.358   3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.041   3.005   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.656   0.150   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   25                                                            
CONECT    6    1   13   33                                                  
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   12   14                                                       
CONECT   10   12   15                                                       
CONECT   11   17   25                                                       
CONECT   12    2    9   10   34                                             
CONECT   13    3    6   16                                                  
CONECT   14    4    9   18   35                                             
CONECT   15    7   10   18   36                                             
CONECT   16    8   13   19   37                                             
CONECT   17   11   21   26   38                                             
CONECT   18   14   15   19   39                                             
CONECT   19   16   18   22   40                                             
CONECT   20   21   22   23                                                  
CONECT   21   17   20   27                                                  
CONECT   22   19   20   28                                                  
CONECT   23   20   26   29                                                  
CONECT   24   25   30   31                                                  
CONECT   25    5   11   24   32                                             
CONECT   26   17   23                                                       
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33    6                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₅NO₆

Average Mass

445.556

Monoisotopic Mass

445.246437851

IUPAC Name

(2S)-3-[(2R,4E)-4-{[(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-hydroxy-3-oxo-3,4-dihydro-2H-pyrrol-2-yl]-2-hydroxy-2-methylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\C)[C@]1([H])C=C[C@]2([H])C[C@]([H])(C)C[C@]([H])(C)[C@@]2([H])[C@]1([H])C(\O)=C1\C(O)=N[C@]([H])(C[C@](C)(O)C(O)=O)C1=O

InChI Identifier

InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1

InChI Key

AVZATKWNGXCSDN-UPZXKQCMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Alpha-hydroxy acid
Hydroxy acid
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
Pyrrolidine
Tertiary alcohol
Vinylogous acid
Cyclic ketone
Carboxamide group
Secondary carboxylic acid amide
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Enol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:68748 )
pyrrolidin-2-ones (CHEBI:68748 )
enol (CHEBI:68748 )
carbobicyclic compound (CHEBI:68748 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	1.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.7 m³·mol⁻¹	ChemAxon
Polarizability	48.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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
Eukaryota/Fungi	Ascomycota	2	Human feces	Metabolic reconstruction

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

28283529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54711812

PDB ID

Not Available

ChEBI ID

68748

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Sch 210971 (MMDBc0012831)

MOL for #<Metabolite:0x00007f46d800efd0>

3D MOL for #<Metabolite:0x00007f46d800efd0>

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3D-SDF for #<Metabolite:0x00007f46d800efd0>

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3D Structure for #<Metabolite:0x00007f46d800efd0>