MiMeDB: Showing metabocard for Spirotryprostatin E (MMDBc0008183)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:06:13 UTC

Update Date

2022-08-31 06:28:14 UTC

Metabolite ID

MMDBc0008183

Metabolite Identification

Common Name

Spirotryprostatin E

Description

Spirotryprostatin E 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. Based on a literature review very few articles have been published on Spirotryprostatin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103062D          

 43 47  0  0  1  0            999 V2000
    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
    6.1771    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.7157    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
    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
    5.5305    3.2034    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
    5.7390    4.6170    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
    6.0428    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    3.4441    0.0000 H   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  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  6  0  0  0
 21 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 17  1  6  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 21  2  0  0  0  0
 22 32  1  6  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
 27 35  1  1  0  0  0
 37  5  1  0  0  0  0
 37 16  1  0  0  0  0
 38 25  1  0  0  0  0
 38 36  1  0  0  0  0
 39 10  1  0  0  0  0
 40 12  1  0  0  0  0
 18 41  1  1  0  0  0
 20 42  1  1  0  0  0
 22 43  1  6  0  0  0
M  END


  Mrv1652305152103062D          

 43 47  0  0  1  0            999 V2000
    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
    6.1771    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.7157    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
    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
    5.5305    3.2034    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
    5.7390    4.6170    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
    6.0428    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    3.4441    0.0000 H   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  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  6  0  0  0
 21 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 17  1  6  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 21  2  0  0  0  0
 22 32  1  6  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
 27 35  1  1  0  0  0
 37  5  1  0  0  0  0
 37 16  1  0  0  0  0
 38 25  1  0  0  0  0
 38 36  1  0  0  0  0
 39 10  1  0  0  0  0
 40 12  1  0  0  0  0
 18 41  1  1  0  0  0
 20 42  1  1  0  0  0
 22 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008183

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C(C)(C)OO)N1C(=O)[C@@]2(C3=C1C=C(OC)C=C3)[C@]([H])(C=C(C)C)N1C(=O)[C@]3([H])CCCN3C(=O)[C@]1(O)[C@@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-15(2)13-20-26(22(32)27(35)24(34)28-11-6-7-18(28)21(31)30(20)27)17-9-8-16(37-5)14-19(17)29(23(26)33)12-10-25(3,4)38-36/h8-10,12-14,18,20,22,32,35-36H,6-7,11H2,1-5H3/b12-10+/t18-,20-,22-,26-,27+/m0/s1

> <INCHI_KEY>
JJLSZLCTSPLZGO-VDHBQYSBSA-N

> <FORMULA>
C27H33N3O8

> <MOLECULAR_WEIGHT>
527.574

> <EXACT_MASS>
527.226765035

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50284812519455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3'R,4'S,6'S,9'S)-1-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-3',4'-dihydroxy-6-methoxy-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>
1.83

> <JCHEM_LOGP>
0.9297617903333335

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.706089359988953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.219239918837445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8436630634112854

> <JCHEM_POLAR_SURFACE_AREA>
140.07999999999998

> <JCHEM_REFRACTIVITY>
135.5392

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3'R,4'S,6'S,9'S)-1-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-3',4'-dihydroxy-6-methoxy-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       2.907  -1.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.296  -2.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.531   5.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.117   6.936   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       4.444  -1.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.778   0.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.019   1.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.168   0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.302   2.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.276   0.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.660  -0.069   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.605   3.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.349   3.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.831   2.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.324   5.980   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      10.713   8.618   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.158  -0.599   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.280   7.187   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       9.934   3.341   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.277   6.429   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.425  -1.205   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.520  -0.375   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.541   1.828   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5   37                                                            
CONECT    6    7   11                                                       
CONECT    7    6   18                                                       
CONECT    8    9   16                                                       
CONECT    9    8   17                                                       
CONECT   10   12   25   39                                                  
CONECT   11    6   28                                                       
CONECT   12   10   29   40                                                  
CONECT   13   15   20                                                       
CONECT   14   16   19                                                       
CONECT   15    1    2   13                                                  
CONECT   16    8   14   37                                                  
CONECT   17    9   19   26                                                  
CONECT   18    7   21   28   41                                             
CONECT   19   14   17   29                                                  
CONECT   20   13   26   30   42                                             
CONECT   21   18   30   31                                                  
CONECT   22   26   27   32   43                                             
CONECT   23   26   29   33                                                  
CONECT   24   27   28   34                                                  
CONECT   25    3    4   10   38                                             
CONECT   26   17   20   22   23                                             
CONECT   27   22   24   30   35                                             
CONECT   28   11   18   24                                                  
CONECT   29   12   19   23                                                  
CONECT   30   20   21   27                                                  
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   27                                                            
CONECT   36   38                                                            
CONECT   37    5   16                                                       
CONECT   38   25   36                                                       
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃N₃O₈

Average Mass

527.574

Monoisotopic Mass

527.226765035

IUPAC Name

(3S,3'R,4'S,6'S,9'S)-1-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-3',4'-dihydroxy-6-methoxy-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)-1-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-3',4'-dihydroxy-6-methoxy-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(=C(\[H])C(C)(C)OO)N1C(=O)[C@@]2(C3=C1C=C(OC)C=C3)[C@]([H])(C=C(C)C)N1C(=O)[C@]3([H])CCCN3C(=O)[C@]1(O)[C@@]2([H])O

InChI Identifier

InChI=1S/C27H33N3O8/c1-15(2)13-20-26(22(32)27(35)24(34)28-11-6-7-18(28)21(31)30(20)27)17-9-8-16(37-5)14-19(17)29(23(26)33)12-10-25(3,4)38-36/h8-10,12-14,18,20,22,32,35-36H,6-7,11H2,1-5H3/b12-10+/t18-,20-,22-,26-,27+/m0/s1

InChI Key

JJLSZLCTSPLZGO-VDHBQYSBSA-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
Phenol ether
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Hydroperoxide
Lactam
Carboxamide group
Alkanolamine
Azacycle
Peroxol
Organoheterocyclic compound
Alkyl hydroperoxide
Ether
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
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	0.8 g/L	ALOGPS
logP	1.83	ALOGPS
logP	0.93	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.54 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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_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
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

Metabolic Reactions

Not Available

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

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

27023457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25034617

PDB ID

Not Available

ChEBI ID

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 ]

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