MiMeDB: Showing metabocard for (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (MMDBc0003216)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:21:14 UTC

Update Date

2025-10-07 16:04:41 UTC

Metabolite ID

MMDBc0003216

Metabolite Identification

Common Name

(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol

Description

(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol is a member of the alkaloid chemical class. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123212D          

 39 44  0  0  1  0            999 V2000
   -1.1287    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    1.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3959    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7904   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    0.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8111   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.2685    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
    0.1284    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    0.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 23 24  1  6  0  0  0
 25  3  1  6  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  1  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 20 29  1  6  0  0  0
 22 30  1  1  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 14 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 22 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END


  Mrv1652305142123212D          

 39 44  0  0  1  0            999 V2000
   -1.1287    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    1.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3959    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7904   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    0.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8111   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.2685    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
    0.1284    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    0.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 23 24  1  6  0  0  0
 25  3  1  6  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  1  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 20 29  1  6  0  0  0
 22 30  1  1  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 14 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 22 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003216

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])([C@]([H])(O)[C@@]([H])(O)[C@@]3(O)[C@]1([H])CC2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1

> <INCHI_KEY>
LQDPZVYIZKOAPV-BCHUPDFZSA-N

> <FORMULA>
C27H37NO5

> <MOLECULAR_WEIGHT>
455.595

> <EXACT_MASS>
455.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19601090081483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4165366906666677

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.251451008950244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.351304344956407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321326582788895

> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000001

> <JCHEM_REFRACTIVITY>
124.41770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.107   0.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.880  -1.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.641   0.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.278   0.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.295   1.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.140  -0.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.046   2.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.735  -0.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.702   4.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.298   3.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.832  -1.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.237  -0.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.457   3.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.952   3.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.641   1.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.232   2.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.486   0.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.143   2.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.583  -0.131   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.084   1.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.206   1.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.489   2.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.071   0.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.475  -0.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.392   1.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.796   1.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.738   1.402   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.981  -0.187   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.165   2.571   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.644   3.834   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.844  -1.898   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.893   2.934   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.178  -0.762   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.547   2.665   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.987   0.501   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.240   3.203   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.389   3.551   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.320   1.039   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   17                                                       
CONECT    9   10   14                                                       
CONECT   10    9   18                                                       
CONECT   11   12   19                                                       
CONECT   12   11   25                                                       
CONECT   13   14   16                                                       
CONECT   14    9   13   26   34                                             
CONECT   15    7   16   17                                                  
CONECT   16   13   15   21                                                  
CONECT   17    8   15   28                                                  
CONECT   18   10   25   27   35                                             
CONECT   19   11   27   33   36                                             
CONECT   20   22   23   29   37                                             
CONECT   21   16   26   28                                                  
CONECT   22   20   27   30   38                                             
CONECT   23   20   24   33   39                                             
CONECT   24    1    2   23   31                                             
CONECT   25    3   12   18   26                                             
CONECT   26    4   14   21   25                                             
CONECT   27   18   19   22   32                                             
CONECT   28   17   21                                                       
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   24                                                            
CONECT   32   27                                                            
CONECT   33   19   23                                                       
CONECT   34   14                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₇NO₅

Average Mass

455.595

Monoisotopic Mass

455.267173295

IUPAC Name

(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol

Traditional Name

(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])([C@]([H])(O)[C@@]([H])(O)[C@@]3(O)[C@]1([H])CC2)C(C)(C)O

InChI Identifier

InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1

InChI Key

LQDPZVYIZKOAPV-BCHUPDFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
C-glycosyl compound
Glycosyl compound
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Monosaccharide
Oxane
Pyran
Benzenoid
Pyrrole
Cyclic alcohol
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Oxacycle
Dialkyl ether
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
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	0.033 g/L	ALOGPS
logP	3.43	ALOGPS
logP	2.42	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	105.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	124.42 m³·mol⁻¹	ChemAxon
Polarizability	52.2 Å³	ChemAxon
Number of Rings	6	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_2_6) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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; Human sputum; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

30771019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745337

PDB ID

Not Available

ChEBI ID

Not Available

CMMC Knowledgebase

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol (MMDBc0003216)

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3D Structure for #<Metabolite:0x00007fd3ea979288>