MiMeDB: Showing metabocard for Sculezonone B (MMDBc0006853)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:14:10 UTC

Update Date

2025-10-07 16:05:15 UTC

Metabolite ID

MMDBc0006853

Metabolite Identification

Common Name

Sculezonone B

Description

Sculezonone B is a natural product belonging to the class of terpenoids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251506252D          

 29 31  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6 23  2  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END


  Mrv1533004251506252D          

 29 31  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6 23  2  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006853

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C2=C3C(C(C)=C(O)C(O)=C3C(=O)C(O)(C2=O)C(C)(C)C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3

> <INCHI_KEY>
NKDAVCHIYATDKS-UHFFFAOYSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97096808648668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
3.1395022256666665

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369857503736165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.472450719722858

> <JCHEM_PKA_STRONGEST_BASIC>
-4.698518460485052

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
101.1557

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.183  -1.037   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.254   1.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.640   0.150   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.280   2.124   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.236   2.392   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.270   3.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
CONECT   23   20    6   13                                                  
CONECT   24    9   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₂₀O₉

Average Mass

404.371

Monoisotopic Mass

404.110732224

IUPAC Name

2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione

Traditional Name

2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C3C(C(C)=C(O)C(O)=C3C(=O)C(O)(C2=O)C(C)(C)C(C)=O)=C1O

InChI Identifier

InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3

InChI Key

NKDAVCHIYATDKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenalanes. These are aromatic hydrocarbons containing a cyclohexene ring fused to both benzenes of a naphthalene ring system, so as to form a triad.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenalanes

Sub Class

Not Available

Direct Parent

Phenalanes

Alternative Parents

Substituents

Phenalane
2-naphthol
1-naphthol
Naphthalene
Anisole
Phenol ether
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
Beta-hydroxy ketone
Acyloin
Vinylogous acid
Tertiary alcohol
Ketone
Ether
Polyol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	1.96	ALOGPS
logP	3.14	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.16 m³·mol⁻¹	ChemAxon
Polarizability	38.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	12.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	28.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	603.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1088.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	865.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	321.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3050.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	93.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	533.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	367.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	177.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	157.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	143.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	133.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	593.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	204.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	637.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1972.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1266.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Sculezonone B_TMS_1	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1366.75
Gas Chromatography	Sculezonone B_TMS_2	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1615.39
Gas Chromatography	Sculezonone B_TMS_3	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2904.65
Gas Chromatography	Sculezonone B_TMS_4	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2501.12
Gas Chromatography	Sculezonone B_TMS_5	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	730.842
Gas Chromatography	Sculezonone B_TMS_6	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2201.77
Gas Chromatography	Sculezonone B_TMS_7	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1856.29
Gas Chromatography	Sculezonone B_TMS_8	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1281.78
Gas Chromatography	Sculezonone B_TMS_9	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2667.38
Gas Chromatography	Sculezonone B_TMS_10	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2678.01
Gas Chromatography	Sculezonone B_TMS_11	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2163.19
Gas Chromatography	Sculezonone B_TMS_12	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1870.41
Gas Chromatography	Sculezonone B_TMS_13	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	662.413
Gas Chromatography	Sculezonone B_TMS_14	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2656.15
Gas Chromatography	Sculezonone B_TMS_15	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	1427.36
Gas Chromatography	Sculezonone B_TMS_16	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1809.78
Gas Chromatography	Sculezonone B_TMS_17	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2680.31
Gas Chromatography	Sculezonone B_TMS_18	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard non polar	2025-10-23	2135.65
Gas Chromatography	Sculezonone B_TMS_19	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	579.395
Gas Chromatography	Sculezonone B_TMS_20	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2557.93
Gas Chromatography	Sculezonone B_TMS_21	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2492.29
Gas Chromatography	Sculezonone B_TMS_22	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2864.43
Gas Chromatography	Sculezonone B_TMS_23	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2605.56
Gas Chromatography	Sculezonone B_TMS_24	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2876.32
Gas Chromatography	Sculezonone B_TMS_25	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2000.39
Gas Chromatography	Sculezonone B_TMS_26	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1016.05
Gas Chromatography	Sculezonone B_TMS_27	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1596.84
Gas Chromatography	Sculezonone B_TMS_28	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	1626.43
Gas Chromatography	Sculezonone B_TMS_29	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2043.99
Gas Chromatography	Sculezonone B_TMS_30	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2145.38
Gas Chromatography	Sculezonone B_TMS_31	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2009.45
Gas Chromatography	Sculezonone B_TMS_32	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1765.38
Gas Chromatography	Sculezonone B_TMS_33	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	790.86
Gas Chromatography	Sculezonone B_TMS_34	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard non polar	2025-10-23	2229.96
Gas Chromatography	Sculezonone B_TMS_35	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2002.3
Gas Chromatography	Sculezonone B_TMS_36	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	1805.84
Gas Chromatography	Sculezonone B_TMS_37	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	3011.98
Gas Chromatography	Sculezonone B_TMS_38	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1596.57
Gas Chromatography	Sculezonone B_TMS_39	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard non polar	2025-10-23	2339.61
Gas Chromatography	Sculezonone B_TMS_40	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard non polar	2025-10-23	1486.38
Gas Chromatography	Sculezonone B_TMS_41	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	2240.11
Gas Chromatography	Sculezonone B_TMS_42	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	4166.39
Gas Chromatography	Sculezonone B_TMS_43	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1428.8
Gas Chromatography	Sculezonone B_TMS_44	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1550.83
Gas Chromatography	Sculezonone B_TMS_45	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2743.16
Gas Chromatography	Sculezonone B_TMS_46	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3242.25
Gas Chromatography	Sculezonone B_TMS_47	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2397.39
Gas Chromatography	Sculezonone B_TMS_48	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1802.45
Gas Chromatography	Sculezonone B_TMS_49	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	530.954
Gas Chromatography	Sculezonone B_TMS_50	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	1189.76
Gas Chromatography	Sculezonone B_TMS_51	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard non polar	2025-10-23	1980.26
Gas Chromatography	Sculezonone B_TMS_52	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	2609.68
Gas Chromatography	Sculezonone B_TMS_53	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard non polar	2025-10-23	847.108
Gas Chromatography	Sculezonone B_TMS_54	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard non polar	2025-10-23	1645.45
Gas Chromatography	Sculezonone B_TMS_55	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	637.342
Gas Chromatography	Sculezonone B_TMS_56	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard non polar	2025-10-23	1938.53
Gas Chromatography	Sculezonone B_TMS_57	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard non polar	2025-10-23	1745.44
Gas Chromatography	Sculezonone B_TMS_58	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3073.91
Gas Chromatography	Sculezonone B_TMS_59	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	1787.92
Gas Chromatography	Sculezonone B_TMS_60	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	2344.0
Gas Chromatography	Sculezonone B_TMS_61	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard non polar	2025-10-23	960.11
Gas Chromatography	Sculezonone B_TMS_62	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard non polar	2025-10-23	3323.45
Gas Chromatography	Sculezonone B_TMS_63	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard non polar	2025-10-23	3739.17
Gas Chromatography	Sculezonone B_TMS_1	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1565.13
Gas Chromatography	Sculezonone B_TMS_2	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1998.4
Gas Chromatography	Sculezonone B_TMS_3	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2116.46
Gas Chromatography	Sculezonone B_TMS_4	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2695.29
Gas Chromatography	Sculezonone B_TMS_5	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1055.17
Gas Chromatography	Sculezonone B_TMS_6	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	968.273
Gas Chromatography	Sculezonone B_TMS_7	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2946.08
Gas Chromatography	Sculezonone B_TMS_8	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	3418.58
Gas Chromatography	Sculezonone B_TMS_9	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1585.27
Gas Chromatography	Sculezonone B_TMS_10	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2827.78
Gas Chromatography	Sculezonone B_TMS_11	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	3714.75
Gas Chromatography	Sculezonone B_TMS_12	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	765.05
Gas Chromatography	Sculezonone B_TMS_13	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	3451.23
Gas Chromatography	Sculezonone B_TMS_14	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	3324.98
Gas Chromatography	Sculezonone B_TMS_15	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	811.562
Gas Chromatography	Sculezonone B_TMS_16	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1975.23
Gas Chromatography	Sculezonone B_TMS_17	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1135.17
Gas Chromatography	Sculezonone B_TMS_18	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard polar	2025-10-23	1570.2
Gas Chromatography	Sculezonone B_TMS_19	COC1=C(O)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1430.98
Gas Chromatography	Sculezonone B_TMS_20	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	1854.99
Gas Chromatography	Sculezonone B_TMS_21	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	2625.27
Gas Chromatography	Sculezonone B_TMS_22	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	3286.04
Gas Chromatography	Sculezonone B_TMS_23	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2081.57
Gas Chromatography	Sculezonone B_TMS_24	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1594.3
Gas Chromatography	Sculezonone B_TMS_25	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	1734.56
Gas Chromatography	Sculezonone B_TMS_26	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2266.38
Gas Chromatography	Sculezonone B_TMS_27	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2434.39
Gas Chromatography	Sculezonone B_TMS_28	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	1753.15
Gas Chromatography	Sculezonone B_TMS_29	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2339.05
Gas Chromatography	Sculezonone B_TMS_30	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	2457.86
Gas Chromatography	Sculezonone B_TMS_31	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	1889.91
Gas Chromatography	Sculezonone B_TMS_32	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2619.57
Gas Chromatography	Sculezonone B_TMS_33	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2271.4
Gas Chromatography	Sculezonone B_TMS_34	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard polar	2025-10-23	2435.2
Gas Chromatography	Sculezonone B_TMS_35	COC1=C(O)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2004.35
Gas Chromatography	Sculezonone B_TMS_36	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	2550.94
Gas Chromatography	Sculezonone B_TMS_37	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	1658.71
Gas Chromatography	Sculezonone B_TMS_38	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2026.15
Gas Chromatography	Sculezonone B_TMS_39	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard polar	2025-10-23	914.986
Gas Chromatography	Sculezonone B_TMS_40	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard polar	2025-10-23	2001.24
Gas Chromatography	Sculezonone B_TMS_41	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	2260.74
Gas Chromatography	Sculezonone B_TMS_42	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	640.881
Gas Chromatography	Sculezonone B_TMS_43	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1993.19
Gas Chromatography	Sculezonone B_TMS_44	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	2974.11
Gas Chromatography	Sculezonone B_TMS_45	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1467.35
Gas Chromatography	Sculezonone B_TMS_46	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	1796.51
Gas Chromatography	Sculezonone B_TMS_47	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	849.88
Gas Chromatography	Sculezonone B_TMS_48	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1468.4
Gas Chromatography	Sculezonone B_TMS_49	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	942.113
Gas Chromatography	Sculezonone B_TMS_50	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	1586.3
Gas Chromatography	Sculezonone B_TMS_51	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O)C1=O	standard polar	2025-10-23	2281.15
Gas Chromatography	Sculezonone B_TMS_52	COC1=C(O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	2167.97
Gas Chromatography	Sculezonone B_TMS_53	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard polar	2025-10-23	772.514
Gas Chromatography	Sculezonone B_TMS_54	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O)C(OC)=C2O)C1=O	standard polar	2025-10-23	1440.99
Gas Chromatography	Sculezonone B_TMS_55	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	1935.19
Gas Chromatography	Sculezonone B_TMS_56	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard polar	2025-10-23	1301.66
Gas Chromatography	Sculezonone B_TMS_57	COC1=C(O[Si](C)(C)C)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C1O[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)(C(C)(C)C(C)=O)C2=O	standard polar	2025-10-23	1339.79
Gas Chromatography	Sculezonone B_TMS_58	C=C(O[Si](C)(C)C)C(C)(C)C1(O)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	1628.13
Gas Chromatography	Sculezonone B_TMS_59	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	2747.96
Gas Chromatography	Sculezonone B_TMS_60	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	1893.21
Gas Chromatography	Sculezonone B_TMS_61	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O)C1=O	standard polar	2025-10-23	1608.09
Gas Chromatography	Sculezonone B_TMS_62	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C3=C(O[Si](C)(C)C)C(OC)=C2O)C1=O	standard polar	2025-10-23	752.946
Gas Chromatography	Sculezonone B_TMS_63	C=C(O[Si](C)(C)C)C(C)(C)C1(O[Si](C)(C)C)C(=O)C2=C3C(=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C3=C(C)C(O[Si](C)(C)C)=C2O[Si](C)(C)C)C1=O	standard polar	2025-10-23	2142.65

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10476327

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 Sculezonone B (MMDBc0006853)

MOL for #<Metabolite:0x00007f9accb73608>

3D MOL for #<Metabolite:0x00007f9accb73608>

3D SDF for #<Metabolite:0x00007f9accb73608>

3D-SDF for #<Metabolite:0x00007f9accb73608>

PDB for #<Metabolite:0x00007f9accb73608>

3D PDB for #<Metabolite:0x00007f9accb73608>

SMILES for #<Metabolite:0x00007f9accb73608>

INCHI for #<Metabolite:0x00007f9accb73608>

Structure for #<Metabolite:0x00007f9accb73608>

3D Structure for #<Metabolite:0x00007f9accb73608>