MiMeDB: Showing metabocard for Pseudocyphellarin B (MMDBc0013291)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:37:31 UTC

Update Date

2025-10-07 16:06:06 UTC

Metabolite ID

MMDBc0013291

Metabolite Identification

Common Name

Pseudocyphellarin B

Description

Pseudocyphellarin B is a polyketide compound. There is limited literature available on this metabolite, indicating a need for further research to understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161523412D          

 29 30  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.1434   -1.2375    0.0000 O   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
    2.1434   -2.8875    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END


  Mrv1533004161523412D          

 29 30  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.1434   -1.2375    0.0000 O   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
    2.1434   -2.8875    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013291

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-8-10(3)16(23)13(7-22)18(25)15(8)21(27)29-19-11(4)9(2)14(20(26)28-6)17(24)12(19)5/h22-25H,7H2,1-6H3

> <INCHI_KEY>
SEYDJFVJGHBZJQ-UHFFFAOYSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.475261344951434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
5.827219406999999

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.216787646828903

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.317441250555564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1130132238874806

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
107.85079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   14   25                                                  
CONECT   25   24                                                            
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    5   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Synonyms

Value	Source
3-Hydroxy-4-(methoxycarbonyl)-2,5,6-trimethylphenyl 2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoic acid	Generator

Molecular Formula

C₂₁H₂₄O₈

Average Mass

404.415

Monoisotopic Mass

404.147117733

IUPAC Name

methyl 4-[2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate

Traditional Name

methyl 4-[2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O)C(C)=C1O

InChI Identifier

InChI=1S/C21H24O8/c1-8-10(3)16(23)13(7-22)18(25)15(8)21(27)29-19-11(4)9(2)14(20(26)28-6)17(24)12(19)5/h22-25H,7H2,1-6H3

InChI Key

SEYDJFVJGHBZJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Dihydroxybenzoic acid
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
M-cresol
O-cresol
P-cresol
O-xylene
Benzoyl
Xylene
Resorcinol
Benzyl alcohol
Phenol
Monocyclic benzene moiety
Benzenoid
Methyl ester
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Alcohol
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.87	ALOGPS
logP	5.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	42.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	33.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	28.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	592.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1025.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	939.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	315.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2543.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	91.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	383.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	483.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	139.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	172.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	191.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	95.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	360.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	184.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	537.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2100.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1383.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Pseudocyphellarin B_TMS_1	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O)C(C)=C1O	standard non polar	2025-10-23	1751.01
Gas Chromatography	Pseudocyphellarin B_TMS_2	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O)C(C)=C1O	standard non polar	2025-10-23	1932.93
Gas Chromatography	Pseudocyphellarin B_TMS_3	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O[Si](C)(C)C)C(C)=C1O	standard non polar	2025-10-23	1594.91
Gas Chromatography	Pseudocyphellarin B_TMS_4	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2089.06
Gas Chromatography	Pseudocyphellarin B_TMS_5	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O)C(C)=C1O	standard non polar	2025-10-23	1298.19
Gas Chromatography	Pseudocyphellarin B_TMS_6	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O[Si](C)(C)C)C(C)=C1O	standard non polar	2025-10-23	790.433
Gas Chromatography	Pseudocyphellarin B_TMS_7	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2393.85
Gas Chromatography	Pseudocyphellarin B_TMS_8	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O	standard non polar	2025-10-23	1375.54
Gas Chromatography	Pseudocyphellarin B_TMS_9	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1516.32
Gas Chromatography	Pseudocyphellarin B_TMS_10	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1907.69
Gas Chromatography	Pseudocyphellarin B_TMS_11	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O	standard non polar	2025-10-23	2717.22
Gas Chromatography	Pseudocyphellarin B_TMS_12	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1810.51
Gas Chromatography	Pseudocyphellarin B_TMS_13	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1979.94
Gas Chromatography	Pseudocyphellarin B_TMS_14	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2542.47
Gas Chromatography	Pseudocyphellarin B_TMS_15	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1663.2
Gas Chromatography	Pseudocyphellarin B_TMS_1	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O)C(C)=C1O	standard polar	2025-10-23	2136.86
Gas Chromatography	Pseudocyphellarin B_TMS_2	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O)C(C)=C1O	standard polar	2025-10-23	2256.12
Gas Chromatography	Pseudocyphellarin B_TMS_3	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O[Si](C)(C)C)C(C)=C1O	standard polar	2025-10-23	2893.02
Gas Chromatography	Pseudocyphellarin B_TMS_4	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2157.56
Gas Chromatography	Pseudocyphellarin B_TMS_5	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O)C(C)=C1O	standard polar	2025-10-23	1747.2
Gas Chromatography	Pseudocyphellarin B_TMS_6	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O[Si](C)(C)C)C(C)=C1O	standard polar	2025-10-23	2868.75
Gas Chromatography	Pseudocyphellarin B_TMS_7	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2634.35
Gas Chromatography	Pseudocyphellarin B_TMS_8	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O	standard polar	2025-10-23	2393.34
Gas Chromatography	Pseudocyphellarin B_TMS_9	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2222.87
Gas Chromatography	Pseudocyphellarin B_TMS_10	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1453.45
Gas Chromatography	Pseudocyphellarin B_TMS_11	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O	standard polar	2025-10-23	1743.36
Gas Chromatography	Pseudocyphellarin B_TMS_12	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1391.65
Gas Chromatography	Pseudocyphellarin B_TMS_13	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	950.013
Gas Chromatography	Pseudocyphellarin B_TMS_14	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1324.37
Gas Chromatography	Pseudocyphellarin B_TMS_15	COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C)=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=C2O[Si](C)(C)C)C(C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1355.24

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

21606102

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 Pseudocyphellarin B (MMDBc0013291)

MOL for #<Metabolite:0x00007f9aba50e108>

3D MOL for #<Metabolite:0x00007f9aba50e108>

3D SDF for #<Metabolite:0x00007f9aba50e108>

3D-SDF for #<Metabolite:0x00007f9aba50e108>

PDB for #<Metabolite:0x00007f9aba50e108>

3D PDB for #<Metabolite:0x00007f9aba50e108>

SMILES for #<Metabolite:0x00007f9aba50e108>

INCHI for #<Metabolite:0x00007f9aba50e108>

Structure for #<Metabolite:0x00007f9aba50e108>

3D Structure for #<Metabolite:0x00007f9aba50e108>