MiMeDB: Showing metabocard for Stevastelin E3 (MMDBc0020529)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:39:49 UTC

Update Date

2025-10-07 16:07:06 UTC

Metabolite ID

MMDBc0020529

Metabolite Identification

Common Name

Stevastelin E3

Description

Stevastelin E3 is a metabolite belonging to the class of steroid compounds. There is limited literature available on Stevastelin E3, indicating that further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112392D          

 42 42  0  0  0  0            999 V2000
  -10.0125    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 24  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 33 23  1  4  0  0  0
 33 31  2  0  0  0  0
 34 26  1  4  0  0  0
 34 29  2  0  0  0  0
 35 27  1  4  0  0  0
 35 30  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  2  0  0  0  0
 42 28  1  0  0  0  0
 42 32  1  0  0  0  0
M  END


  Mrv1652305152112392D          

 42 42  0  0  0  0            999 V2000
  -10.0125    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 24  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 33 23  1  4  0  0  0
 33 31  2  0  0  0  0
 34 26  1  4  0  0  0
 34 29  2  0  0  0  0
 35 27  1  4  0  0  0
 35 30  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  2  0  0  0  0
 42 28  1  0  0  0  0
 42 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020529

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N3O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(37)21(4)28-22(5)29(38)34-26(20(2)3)30(39)35-27(24(7)36)31(40)33-23(6)32(41)42-28/h20-22,24-28,36-37H,6,8-19H2,1-5,7H3,(H,33,40)(H,34,38)(H,35,39)

> <INCHI_KEY>
PQPBSHSHOPBRGI-UHFFFAOYSA-N

> <FORMULA>
C32H57N3O7

> <MOLECULAR_WEIGHT>
595.822

> <EXACT_MASS>
595.419651187

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.16893803850789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.755873020156439

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6918640024172653

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.10529122381786227

> <JCHEM_PKA_STRONGEST_BASIC>
8.266171198317497

> <JCHEM_POLAR_SURFACE_AREA>
164.53

> <JCHEM_REFRACTIVITY>
163.76010000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-9-isopropyl-12-methyl-3-methylidene-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <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     -18.690   0.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.047   7.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.698   7.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.018  -0.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.356   2.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.050   1.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.356   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.023   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.689   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.355   0.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.022   1.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.688   0.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.354   1.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.021   0.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.687   1.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.353   0.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.020   1.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.686   0.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.460   6.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.018   0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.140   2.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.258   0.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.911   3.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352   1.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.634   5.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.693   2.308   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.315   1.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.723   4.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.060   4.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.901   0.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.040  -0.521   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.683  -0.161   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.258   4.027   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       5.268   2.891   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       7.703   4.777   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.257   2.966   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.088   5.450   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.277   5.360   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.326   0.199   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.248  -2.047   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.615   0.062   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   25                                                       
CONECT   20    2    3   26                                                  
CONECT   21    4   25   28                                                  
CONECT   22    5   28   29                                                  
CONECT   23    6   32   33                                                  
CONECT   24    7   27   36                                                  
CONECT   25   19   21   37                                                  
CONECT   26   20   30   34                                                  
CONECT   27   24   31   35                                                  
CONECT   28   21   22   42                                                  
CONECT   29   22   34   38                                                  
CONECT   30   26   35   39                                                  
CONECT   31   27   33   40                                                  
CONECT   32   23   41   42                                                  
CONECT   33   23   31                                                       
CONECT   34   26   29                                                       
CONECT   35   27   30                                                       
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₅₇N₃O₇

Average Mass

595.822

Monoisotopic Mass

595.419651187

IUPAC Name

5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

Traditional Name

5,8,11-trihydroxy-6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-9-isopropyl-12-methyl-3-methylidene-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)O

InChI Identifier

InChI=1S/C32H57N3O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(37)21(4)28-22(5)29(38)34-26(20(2)3)30(39)35-27(24(7)36)31(40)33-23(6)32(41)42-28/h20-22,24-28,36-37H,6,8-19H2,1-5,7H3,(H,33,40)(H,34,38)(H,35,39)

InChI Key

PQPBSHSHOPBRGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.76	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	0.11	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	163.76 m³·mol⁻¹	ChemAxon
Polarizability	68.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	190.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	72.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	757.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	788.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	748.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	154.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3502.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	112.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	267.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	579.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	59.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	156.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	230.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	118.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	267.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	520.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1778.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1519.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Stevastelin E3_TMS_1	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1830.65
Gas Chromatography	Stevastelin E3_TMS_2	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	2230.06
Gas Chromatography	Stevastelin E3_TMS_3	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	2663.55
Gas Chromatography	Stevastelin E3_TMS_4	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	2142.3
Gas Chromatography	Stevastelin E3_TMS_5	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	1197.81
Gas Chromatography	Stevastelin E3_TMS_6	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1106.66
Gas Chromatography	Stevastelin E3_TMS_7	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2971.8
Gas Chromatography	Stevastelin E3_TMS_8	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1552.56
Gas Chromatography	Stevastelin E3_TMS_9	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1836.45
Gas Chromatography	Stevastelin E3_TMS_10	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	1939.2
Gas Chromatography	Stevastelin E3_TMS_11	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	1027.85
Gas Chromatography	Stevastelin E3_TMS_12	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	-75.6674
Gas Chromatography	Stevastelin E3_TMS_13	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	647.413
Gas Chromatography	Stevastelin E3_TMS_14	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	2370.46
Gas Chromatography	Stevastelin E3_TMS_15	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	469.708
Gas Chromatography	Stevastelin E3_TMS_16	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	920.692
Gas Chromatography	Stevastelin E3_TMS_17	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1277.62
Gas Chromatography	Stevastelin E3_TMS_18	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1886.08
Gas Chromatography	Stevastelin E3_TMS_19	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2013.13
Gas Chromatography	Stevastelin E3_TMS_20	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	2365.7
Gas Chromatography	Stevastelin E3_TMS_21	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1500.59
Gas Chromatography	Stevastelin E3_TMS_22	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	1774.44
Gas Chromatography	Stevastelin E3_TMS_23	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	926.845
Gas Chromatography	Stevastelin E3_TMS_24	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	3024.99
Gas Chromatography	Stevastelin E3_TMS_25	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	758.931
Gas Chromatography	Stevastelin E3_TMS_26	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1109.96
Gas Chromatography	Stevastelin E3_TMS_27	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	836.58
Gas Chromatography	Stevastelin E3_TMS_28	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	1631.39
Gas Chromatography	Stevastelin E3_TMS_29	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard non polar	2025-10-23	3063.29
Gas Chromatography	Stevastelin E3_TMS_30	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard non polar	2025-10-23	1442.84
Gas Chromatography	Stevastelin E3_TMS_1	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1924.98
Gas Chromatography	Stevastelin E3_TMS_2	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2605.42
Gas Chromatography	Stevastelin E3_TMS_3	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2527.29
Gas Chromatography	Stevastelin E3_TMS_4	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2266.17
Gas Chromatography	Stevastelin E3_TMS_5	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2895.57
Gas Chromatography	Stevastelin E3_TMS_6	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2807.04
Gas Chromatography	Stevastelin E3_TMS_7	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2600.44
Gas Chromatography	Stevastelin E3_TMS_8	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1502.81
Gas Chromatography	Stevastelin E3_TMS_9	C=C1N=C(O)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1496.56
Gas Chromatography	Stevastelin E3_TMS_10	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	1520.9
Gas Chromatography	Stevastelin E3_TMS_11	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	1495.21
Gas Chromatography	Stevastelin E3_TMS_12	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2957.8
Gas Chromatography	Stevastelin E3_TMS_13	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	3081.95
Gas Chromatography	Stevastelin E3_TMS_14	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2781.02
Gas Chromatography	Stevastelin E3_TMS_15	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	1425.23
Gas Chromatography	Stevastelin E3_TMS_16	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2535.18
Gas Chromatography	Stevastelin E3_TMS_17	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2578.62
Gas Chromatography	Stevastelin E3_TMS_18	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	1986.95
Gas Chromatography	Stevastelin E3_TMS_19	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	3067.15
Gas Chromatography	Stevastelin E3_TMS_20	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2454.92
Gas Chromatography	Stevastelin E3_TMS_21	C=C1N=C(O)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	2380.87
Gas Chromatography	Stevastelin E3_TMS_22	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	2690.85
Gas Chromatography	Stevastelin E3_TMS_23	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	1972.19
Gas Chromatography	Stevastelin E3_TMS_24	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	1803.94
Gas Chromatography	Stevastelin E3_TMS_25	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	846.397
Gas Chromatography	Stevastelin E3_TMS_26	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	983.917
Gas Chromatography	Stevastelin E3_TMS_27	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	174.474
Gas Chromatography	Stevastelin E3_TMS_28	C=C1N=C(O[Si](C)(C)C)C(C(C)O)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	3280.09
Gas Chromatography	Stevastelin E3_TMS_29	C=C1N=C(O)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(CCCCCCCCCCCCC)O[Si](C)(C)C)OC1=O	standard polar	2025-10-23	3435.19
Gas Chromatography	Stevastelin E3_TMS_30	C=C1N=C(O[Si](C)(C)C)C(C(C)O[Si](C)(C)C)N=C(O[Si](C)(C)C)C(C(C)C)N=C(O[Si](C)(C)C)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O	standard polar	2025-10-23	469.299

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

Not Available

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

78444448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85211058

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Stevastelin E3 (MMDBc0020529)

MOL for #<Metabolite:0x00007f2dee73dfe8>

3D MOL for #<Metabolite:0x00007f2dee73dfe8>

3D SDF for #<Metabolite:0x00007f2dee73dfe8>

3D-SDF for #<Metabolite:0x00007f2dee73dfe8>

PDB for #<Metabolite:0x00007f2dee73dfe8>

3D PDB for #<Metabolite:0x00007f2dee73dfe8>

SMILES for #<Metabolite:0x00007f2dee73dfe8>

INCHI for #<Metabolite:0x00007f2dee73dfe8>

Structure for #<Metabolite:0x00007f2dee73dfe8>

3D Structure for #<Metabolite:0x00007f2dee73dfe8>