MiMeDB: Showing metabocard for Spirotryprostatin C (MMDBc0013699)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:57:43 UTC

Update Date

2025-10-07 16:06:11 UTC

Metabolite ID

MMDBc0013699

Metabolite Identification

Common Name

Spirotryprostatin C

Description

Spirotryprostatin C is a diketopiperazine, a chemical class characterized by a cyclic structure formed from two amino acids. This compound was isolated from the fermentation broth of the karst cave-derived fungus Cephalotrichum sp., alongside nine other known compounds (PMID:40372350 ). The structure of spirotryprostatin C features a unique spiro carbon, which has been subject to configurational analysis; the absolute configuration at spiro carbon C-2 was initially reported as S but was later revised to R based on experimental and calculated circular dichroism (CD) spectra (PMID:36452922 ). The biological significance of spirotryprostatin C and its derivatives may stem from their potential bioactive properties, which are of interest in pharmacological research. The exploration of such metabolites contributes to understanding the diverse chemical landscape produced by fungi and their potential applications in drug discovery and development.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106572D          

 39 43  0  0  1  0            999 V2000
    5.2266    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    0.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9117    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8654    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2443    1.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1320    0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  6  0  0  0
 22 19  1  0  0  0  0
 26 18  1  6  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  2  0  0  0  0
 23 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 27 35  1  1  0  0  0
 36  5  1  0  0  0  0
 36 17  1  0  0  0  0
 19 37  1  1  0  0  0
 21 38  1  1  0  0  0
 23 39  1  6  0  0  0
M  END


  Mrv1652305152106572D          

 39 43  0  0  1  0            999 V2000
    5.2266    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    0.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9117    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8654    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.2915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2443    1.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1320    0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -0.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  6  0  0  0
 22 19  1  0  0  0  0
 26 18  1  6  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  2  0  0  0  0
 23 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 27 35  1  1  0  0  0
 36  5  1  0  0  0  0
 36 17  1  0  0  0  0
 19 37  1  1  0  0  0
 21 38  1  1  0  0  0
 23 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013699

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]([H])(C=C(C)C)[C@]2(C(=O)N(CC=C(C)C)C3=C2C=CC(OC)=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O6/c1-15(2)10-12-29-20-14-17(36-5)8-9-18(20)26(24(29)33)21(13-16(3)4)30-22(31)19-7-6-11-28(19)25(34)27(30,35)23(26)32/h8-10,13-14,19,21,23,32,35H,6-7,11-12H2,1-5H3/t19-,21-,23-,26-,27+/m0/s1

> <INCHI_KEY>
YPSDDVCGIHETLQ-AMOYZJMOSA-N

> <FORMULA>
C27H33N3O6

> <MOLECULAR_WEIGHT>
495.576

> <EXACT_MASS>
495.236935795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84032045370046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3'R,4'S,6'S,9'S)-3',4'-dihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-1-en-1-yl)-1,2-dihydro-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2,2',8'-trione

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.5339825716666677

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.412342701608129

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233875325518524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.842043665046231

> <JCHEM_POLAR_SURFACE_AREA>
110.62

> <JCHEM_REFRACTIVITY>
133.1098

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3'R,4'S,6'S,9'S)-3',4'-dihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-1-en-1-yl)-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2,2',8'-trione

> <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       9.756   7.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.847   5.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.907  -1.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.296  -2.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.440   0.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.321   0.417   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.114  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.496  -0.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.116  -0.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.367   4.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.785   1.861   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.844   4.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.128  -0.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.681   1.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.324   5.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.444  -1.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.778   0.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.019   1.454   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.168   0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.302   2.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.276   0.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.660  -0.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.605   3.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.349   3.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.831   2.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.812   2.411   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.323   2.515   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.246   1.797   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       6.887   3.790   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       2.737   1.031   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       2.074  -1.552   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.669   4.906   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.496   5.137   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.417   4.380   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.066   4.033   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.158  -0.599   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       0.425  -1.205   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.520  -0.375   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.541   1.828   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   36                                                            
CONECT    6    7   11                                                       
CONECT    7    6   19                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   12   15                                                       
CONECT   11    6   28                                                       
CONECT   12   10   29                                                       
CONECT   13   16   21                                                       
CONECT   14   17   20                                                       
CONECT   15    1    2   10                                                  
CONECT   16    3    4   13                                                  
CONECT   17    8   14   36                                                  
CONECT   18    9   20   26                                                  
CONECT   19    7   22   28   37                                             
CONECT   20   14   18   29                                                  
CONECT   21   13   26   30   38                                             
CONECT   22   19   30   31                                                  
CONECT   23   26   27   32   39                                             
CONECT   24   26   29   33                                                  
CONECT   25   27   28   34                                                  
CONECT   26   18   21   23   24                                             
CONECT   27   23   25   30   35                                             
CONECT   28   11   19   25                                                  
CONECT   29   12   20   24                                                  
CONECT   30   21   22   27                                                  
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   27                                                            
CONECT   36    5   17                                                       
CONECT   37   19                                                            
CONECT   38   21                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃N₃O₆

Average Mass

495.576

Monoisotopic Mass

495.236935795

IUPAC Name

(3S,3'R,4'S,6'S,9'S)-3',4'-dihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-1-en-1-yl)-1,2-dihydro-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2,2',8'-trione

Traditional Name

(3S,3'R,4'S,6'S,9'S)-3',4'-dihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-1-en-1-yl)-1',7'-diazaspiro[indole-3,5'-tricyclo[7.3.0.0^{3,7}]dodecane]-2,2',8'-trione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]([H])(C=C(C)C)[C@]2(C(=O)N(CC=C(C)C)C3=C2C=CC(OC)=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C27H33N3O6/c1-15(2)10-12-29-20-14-17(36-5)8-9-18(20)26(24(29)33)21(13-16(3)4)30-22(31)19-7-6-11-28(19)25(34)27(30,35)23(26)32/h8-10,13-14,19,21,23,32,35H,6-7,11-12H2,1-5H3/t19-,21-,23-,26-,27+/m0/s1

InChI Key

YPSDDVCGIHETLQ-AMOYZJMOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Anisole
Dioxopiperazine
2,5-dioxopiperazine
Phenol ether
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary alcohol
Alkanolamine
Organoheterocyclic compound
Ether
Azacycle
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	2.09 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.53	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.11 m³·mol⁻¹	ChemAxon
Polarizability	52.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_1_2) - 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)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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	Species

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	1	Human feces	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

27023455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25034616

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Spirotryprostatin C (MMDBc0013699)

MOL for #<Metabolite:0x00007f2ac9a49980>

3D MOL for #<Metabolite:0x00007f2ac9a49980>

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3D-SDF for #<Metabolite:0x00007f2ac9a49980>

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Structure for #<Metabolite:0x00007f2ac9a49980>

3D Structure for #<Metabolite:0x00007f2ac9a49980>