MiMeDB: Showing metabocard for Fredericamycin E (MMDBc0008751)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:30:12 UTC

Update Date

2025-10-07 16:05:30 UTC

Metabolite ID

MMDBc0008751

Metabolite Identification

Common Name

Fredericamycin E

Description

Fredericamycin E is a member of the chemical class of polyketides, specifically a metabolite produced by the actinobacterium Streptomyces griseus. This compound has garnered attention due to its structural uniqueness and its role in the biosynthesis of fredericamycin A, where it is implicated in the formation of a carbaspirocycle. The identification of fredericamycin E has provided valuable insights into the complex biosynthetic pathways of these natural products, highlighting the intricate enzymatic processes involved in their formation (PMID:18232659 ). While the primary focus of research has been on its chemical properties and biosynthetic origins, the biological activities of fredericamycin E and its derivatives remain an area of interest, particularly in the context of their potential therapeutic applications. The exploration of fredericamycin E not only enhances our understanding of polyketide chemistry but also opens avenues for discovering novel bioactive compounds derived from microbial sources.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103302D          

 46 51  0  0  1  0            999 V2000
    0.4311    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -2.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0319    0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586   -1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  2  0  0  0  0
 31  8  1  1  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  2  0  0  0  0
 32 30  1  0  0  0  0
 33 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 28  2  0  0  0  0
 40 29  2  0  0  0  0
 41 30  1  0  0  0  0
 42  2  1  0  0  0  0
 42 16  1  0  0  0  0
 43  3  1  0  0  0  0
 44  4  1  0  0  0  0
 45  5  1  0  0  0  0
 46  6  1  0  0  0  0
M  END


  Mrv1652305152103302D          

 46 51  0  0  1  0            999 V2000
    0.4311    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -2.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0319    0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586   -1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  2  0  0  0  0
 31  8  1  1  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  2  0  0  0  0
 32 30  1  0  0  0  0
 33 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 28  2  0  0  0  0
 40 29  2  0  0  0  0
 41 30  1  0  0  0  0
 42  2  1  0  0  0  0
 42 16  1  0  0  0  0
 43  3  1  0  0  0  0
 44  4  1  0  0  0  0
 45  5  1  0  0  0  0
 46  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008751

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CC[C@@]33C(=O)C(=O)C4=C(C(O)=C5C(O)=C(OC)C=C(O)C5=C4O)C3=O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1

> <INCHI_KEY>
CBYHZVAGTILQJR-GSIWLMKGSA-N

> <FORMULA>
C31H23NO10

> <MOLECULAR_WEIGHT>
569.522

> <EXACT_MASS>
569.132195945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94640303401301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-3,4,6',7'-tetrahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.336723985666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.442883872318974

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.862517113922996

> <JCHEM_PKA_STRONGEST_BASIC>
0.7451817415352516

> <JCHEM_POLAR_SURFACE_AREA>
194.70999999999998

> <JCHEM_REFRACTIVITY>
152.95640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydrospiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-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       0.805   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.228   2.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.156   1.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.193   0.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.545  -0.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.860   0.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.343  -6.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.878  -6.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.636  -4.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.248  -1.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.346  -0.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.988  -5.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.599  -2.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.211  -0.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.905  -2.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.289   0.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.914  -1.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.407  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.350  -1.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.468  -4.498   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.410  -3.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.303  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.791  -0.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.966  -4.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.851  -1.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.266  -2.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.027  -5.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.912  -3.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.529  -6.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.878  -0.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.471  -5.210   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.526   0.348   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      18.963  -3.431   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.733   1.048   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.024  -5.262   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.794  -0.784   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.581  -1.866   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.084  -7.093   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.196  -2.221   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.088  -7.805   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.193   0.412   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.730   1.760   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.471   2.562   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.878  -0.580   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.581  -2.056   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.823   1.824   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   42                                                            
CONECT    3    1    4   43                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5   14   46                                                  
CONECT    7    8   12                                                       
CONECT    8    7   31                                                       
CONECT    9   12   13                                                       
CONECT   10   13   14                                                       
CONECT   11   15   16                                                       
CONECT   12    7    9   22                                                  
CONECT   13    9   10   17                                                  
CONECT   14    6   10   32                                                  
CONECT   15   11   18   33                                                  
CONECT   16   11   23   42                                                  
CONECT   17   13   26   30                                                  
CONECT   18   15   19   24                                                  
CONECT   19   18   23   25                                                  
CONECT   20   21   24   27                                                  
CONECT   21   20   25   28                                                  
CONECT   22   12   26   31                                                  
CONECT   23   16   19   34                                                  
CONECT   24   18   20   35                                                  
CONECT   25   19   21   36                                                  
CONECT   26   17   22   37                                                  
CONECT   27   20   29   38                                                  
CONECT   28   21   31   39                                                  
CONECT   29   27   31   40                                                  
CONECT   30   17   32   41                                                  
CONECT   31    8   22   28   29                                             
CONECT   32   14   30                                                       
CONECT   33   15                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42    2   16                                                       
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₂₃NO₁₀

Average Mass

569.522

Monoisotopic Mass

569.132195945

IUPAC Name

(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-3,4,6',7'-tetrahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione

Traditional Name

(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydrospiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CC[C@@]33C(=O)C(=O)C4=C(C(O)=C5C(O)=C(OC)C=C(O)C5=C4O)C3=O)=CC2=C1

InChI Identifier

InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1

InChI Key

CBYHZVAGTILQJR-GSIWLMKGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,2-anthraquinone
1,4-anthraquinone
Anthraquinone
1-naphthol
Isoquinolone
Tetralin
Isoquinoline
Indane
Quinone
Aryl alkyl ketone
Aryl ketone
Hydroquinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyridinone
Pyridine
Heteroaromatic compound
Vinylogous acid
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen 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	0.061 g/L	ALOGPS
logP	4.09	ALOGPS
logP	6.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.86	ChemAxon
pKa (Strongest Basic)	0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	194.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.96 m³·mol⁻¹	ChemAxon
Polarizability	57.95 Å³	ChemAxon
Number of Rings	6	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 (eluted)	2025-10-23	13.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	37.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	774.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1207.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1095.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	540.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4825.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	108.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	576.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	565.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	186.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	282.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	205.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	127.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	800.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	653.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1016.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2504.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2214.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fredericamycin E_TMS_1	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1761.02
Gas Chromatography	Fredericamycin E_TMS_2	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1288.72
Gas Chromatography	Fredericamycin E_TMS_3	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	2204.17
Gas Chromatography	Fredericamycin E_TMS_4	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1998.34
Gas Chromatography	Fredericamycin E_TMS_5	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1701.66
Gas Chromatography	Fredericamycin E_TMS_6	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1152.56
Gas Chromatography	Fredericamycin E_TMS_7	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1083.09
Gas Chromatography	Fredericamycin E_TMS_8	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	2376.24
Gas Chromatography	Fredericamycin E_TMS_9	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1415.93
Gas Chromatography	Fredericamycin E_TMS_10	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	823.312
Gas Chromatography	Fredericamycin E_TMS_11	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1741.03
Gas Chromatography	Fredericamycin E_TMS_12	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	2322.22
Gas Chromatography	Fredericamycin E_TMS_13	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1677.17
Gas Chromatography	Fredericamycin E_TMS_14	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1452.17
Gas Chromatography	Fredericamycin E_TMS_15	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1767.57
Gas Chromatography	Fredericamycin E_TMS_16	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	905.74
Gas Chromatography	Fredericamycin E_TMS_17	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	2209.56
Gas Chromatography	Fredericamycin E_TMS_18	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1378.75
Gas Chromatography	Fredericamycin E_TMS_19	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	2040.55
Gas Chromatography	Fredericamycin E_TMS_20	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2293.4
Gas Chromatography	Fredericamycin E_TMS_21	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2357.44
Gas Chromatography	Fredericamycin E_TMS_22	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1847.32
Gas Chromatography	Fredericamycin E_TMS_23	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1590.29
Gas Chromatography	Fredericamycin E_TMS_24	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	2031.06
Gas Chromatography	Fredericamycin E_TMS_25	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1514.37
Gas Chromatography	Fredericamycin E_TMS_26	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1530.85
Gas Chromatography	Fredericamycin E_TMS_27	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1887.67
Gas Chromatography	Fredericamycin E_TMS_28	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2830.26
Gas Chromatography	Fredericamycin E_TMS_29	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1022.82
Gas Chromatography	Fredericamycin E_TMS_30	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1876.91
Gas Chromatography	Fredericamycin E_TMS_31	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	741.563
Gas Chromatography	Fredericamycin E_TMS_32	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	1547.43
Gas Chromatography	Fredericamycin E_TMS_33	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1813.03
Gas Chromatography	Fredericamycin E_TMS_34	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	801.378
Gas Chromatography	Fredericamycin E_TMS_35	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1712.5
Gas Chromatography	Fredericamycin E_TMS_36	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1449.03
Gas Chromatography	Fredericamycin E_TMS_37	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2091.02
Gas Chromatography	Fredericamycin E_TMS_38	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	3024.05
Gas Chromatography	Fredericamycin E_TMS_39	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	569.042
Gas Chromatography	Fredericamycin E_TMS_40	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	3227.18
Gas Chromatography	Fredericamycin E_TMS_41	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	3146.66
Gas Chromatography	Fredericamycin E_TMS_42	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard non polar	2025-10-23	739.771
Gas Chromatography	Fredericamycin E_TMS_43	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	3967.01
Gas Chromatography	Fredericamycin E_TMS_44	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2169.51
Gas Chromatography	Fredericamycin E_TMS_45	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1033.55
Gas Chromatography	Fredericamycin E_TMS_46	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1983.68
Gas Chromatography	Fredericamycin E_TMS_47	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1876.93
Gas Chromatography	Fredericamycin E_TMS_48	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	1466.28
Gas Chromatography	Fredericamycin E_TMS_49	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2675.29
Gas Chromatography	Fredericamycin E_TMS_50	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2454.7
Gas Chromatography	Fredericamycin E_TMS_51	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1053.69
Gas Chromatography	Fredericamycin E_TMS_52	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard non polar	2025-10-23	3129.29
Gas Chromatography	Fredericamycin E_TMS_53	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	3084.36
Gas Chromatography	Fredericamycin E_TMS_54	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1519.87
Gas Chromatography	Fredericamycin E_TMS_55	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	81.6549
Gas Chromatography	Fredericamycin E_TMS_56	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1205.87
Gas Chromatography	Fredericamycin E_TMS_1	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	2912.51
Gas Chromatography	Fredericamycin E_TMS_2	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	2465.22
Gas Chromatography	Fredericamycin E_TMS_3	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	762.482
Gas Chromatography	Fredericamycin E_TMS_4	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	414.916
Gas Chromatography	Fredericamycin E_TMS_5	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	2347.73
Gas Chromatography	Fredericamycin E_TMS_6	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1824.53
Gas Chromatography	Fredericamycin E_TMS_7	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	1832.96
Gas Chromatography	Fredericamycin E_TMS_8	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	979.669
Gas Chromatography	Fredericamycin E_TMS_9	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	2386.65
Gas Chromatography	Fredericamycin E_TMS_10	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	3097.99
Gas Chromatography	Fredericamycin E_TMS_11	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	3368.85
Gas Chromatography	Fredericamycin E_TMS_12	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	1392.72
Gas Chromatography	Fredericamycin E_TMS_13	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	682.083
Gas Chromatography	Fredericamycin E_TMS_14	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	2797.9
Gas Chromatography	Fredericamycin E_TMS_15	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2219.07
Gas Chromatography	Fredericamycin E_TMS_16	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	1755.87
Gas Chromatography	Fredericamycin E_TMS_17	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1447.78
Gas Chromatography	Fredericamycin E_TMS_18	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2131.18
Gas Chromatography	Fredericamycin E_TMS_19	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1554.37
Gas Chromatography	Fredericamycin E_TMS_20	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1314.4
Gas Chromatography	Fredericamycin E_TMS_21	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1383.65
Gas Chromatography	Fredericamycin E_TMS_22	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	2719.86
Gas Chromatography	Fredericamycin E_TMS_23	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	3633.58
Gas Chromatography	Fredericamycin E_TMS_24	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	789.198
Gas Chromatography	Fredericamycin E_TMS_25	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1403.89
Gas Chromatography	Fredericamycin E_TMS_26	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	63.3102
Gas Chromatography	Fredericamycin E_TMS_27	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1694.37
Gas Chromatography	Fredericamycin E_TMS_28	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	3242.98
Gas Chromatography	Fredericamycin E_TMS_29	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	2398.86
Gas Chromatography	Fredericamycin E_TMS_30	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2200.19
Gas Chromatography	Fredericamycin E_TMS_31	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2915.41
Gas Chromatography	Fredericamycin E_TMS_32	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	2814.26
Gas Chromatography	Fredericamycin E_TMS_33	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1261.26
Gas Chromatography	Fredericamycin E_TMS_34	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1784.75
Gas Chromatography	Fredericamycin E_TMS_35	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	2190.16
Gas Chromatography	Fredericamycin E_TMS_36	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2963.13
Gas Chromatography	Fredericamycin E_TMS_37	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2429.27
Gas Chromatography	Fredericamycin E_TMS_38	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1135.14
Gas Chromatography	Fredericamycin E_TMS_39	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2376.35
Gas Chromatography	Fredericamycin E_TMS_40	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1977.63
Gas Chromatography	Fredericamycin E_TMS_41	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2136.47
Gas Chromatography	Fredericamycin E_TMS_42	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O	standard polar	2025-10-23	767.049
Gas Chromatography	Fredericamycin E_TMS_43	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1710.02
Gas Chromatography	Fredericamycin E_TMS_44	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	426.631
Gas Chromatography	Fredericamycin E_TMS_45	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	3039.55
Gas Chromatography	Fredericamycin E_TMS_46	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2347.18
Gas Chromatography	Fredericamycin E_TMS_47	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2986.02
Gas Chromatography	Fredericamycin E_TMS_48	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	2381.99
Gas Chromatography	Fredericamycin E_TMS_49	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	833.964
Gas Chromatography	Fredericamycin E_TMS_50	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1937.9
Gas Chromatography	Fredericamycin E_TMS_51	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O[Si](C)(C)C)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	789.92
Gas Chromatography	Fredericamycin E_TMS_52	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O	standard polar	2025-10-23	1546.33
Gas Chromatography	Fredericamycin E_TMS_53	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	659.237
Gas Chromatography	Fredericamycin E_TMS_54	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	816.768
Gas Chromatography	Fredericamycin E_TMS_55	C/C=C/C=C/C1=CC2=CC3=C(C(O[Si](C)(C)C)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	2650.53
Gas Chromatography	Fredericamycin E_TMS_56	C/C=C/C=C/C1=CC2=CC3=C(C(O)=C2C(O)=N1)[C@@]1(CC3)C(=O)C(=O)C2=C(C1=O)C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=C(OC)C=C(O[Si](C)(C)C)C1=C2O[Si](C)(C)C	standard polar	2025-10-23	1832.33

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
Bacteria/Eubacteria	Actinobacteria	1		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

23314707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44448279

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 Fredericamycin E (MMDBc0008751)

MOL for #<Metabolite:0x00005643219b8ee8>

3D MOL for #<Metabolite:0x00005643219b8ee8>

3D SDF for #<Metabolite:0x00005643219b8ee8>

3D-SDF for #<Metabolite:0x00005643219b8ee8>

PDB for #<Metabolite:0x00005643219b8ee8>

3D PDB for #<Metabolite:0x00005643219b8ee8>

SMILES for #<Metabolite:0x00005643219b8ee8>

INCHI for #<Metabolite:0x00005643219b8ee8>

Structure for #<Metabolite:0x00005643219b8ee8>

3D Structure for #<Metabolite:0x00005643219b8ee8>