MiMeDB: Showing metabocard for 6,6â€²,9â€²-trinor-bipenicilisorin (MMDBc0027453)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:10:58 UTC

Update Date

2025-10-07 16:07:43 UTC

Metabolite ID

MMDBc0027453

Metabolite Identification

Common Name

6,6â€²,9â€²-trinor-bipenicilisorin

Description

6,6â€²,9â€²-trinor-bipenicilisorin is a member of the chemical class of penicillins. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119102D          

 33 36  0  0  0  0            999 V2000
    5.7158   -0.0000    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
    1.4289    0.0000    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    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145   -1.2375    0.0000 C   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   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
    2.8579   -1.6500    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
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  1  1  0  0  0  0
 31 19  1  0  0  0  0
 32 10  1  0  0  0  0
 32 20  1  0  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
M  END


  Mrv1652305152119102D          

 33 36  0  0  0  0            999 V2000
    5.7158   -0.0000    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
    1.4289    0.0000    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    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145   -1.2375    0.0000 C   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   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
    2.8579   -1.6500    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
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31  1  1  0  0  0  0
 31 19  1  0  0  0  0
 32 10  1  0  0  0  0
 32 20  1  0  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027453

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)C1=CC2=CC(O)=C(C(O)=C2C(=O)O1)C1=C(O)C=C2C=C(OC(=O)C2=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H12O12/c1-31-19(28)11-5-7-3-9(23)15(17(25)13(7)21(30)33-11)14-8(22)2-6-4-10(18(26)27)32-20(29)12(6)16(14)24/h2-5,22-25H,1H3,(H,26,27)

> <INCHI_KEY>
CMWOSNSYDRYJOE-UHFFFAOYSA-N

> <FORMULA>
C21H12O12

> <MOLECULAR_WEIGHT>
456.315

> <EXACT_MASS>
456.032875826

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14613173455696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-1H,1'H-[7,7'-biisochromene]-3-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.5009793093333332

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.60711571200347

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2178483905204764

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153677774641229

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
109.35349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-[7,7'-biisochromene]-3-carboxylic acid

> <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      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    6    8                                                       
CONECT    3    7    9                                                       
CONECT    4    6   10                                                       
CONECT    5    7   11                                                       
CONECT    6    2    4   12                                                  
CONECT    7    3    5   13                                                  
CONECT    8    2   14   22                                                  
CONECT    9    3   15   23                                                  
CONECT   10    4   18   32                                                  
CONECT   11    5   19   33                                                  
CONECT   12    6   16   20                                                  
CONECT   13    7   17   21                                                  
CONECT   14    8   15   16                                                  
CONECT   15    9   14   17                                                  
CONECT   16   12   14   24                                                  
CONECT   17   13   15   25                                                  
CONECT   18   10   26   27                                                  
CONECT   19   11   28   31                                                  
CONECT   20   12   29   32                                                  
CONECT   21   13   30   33                                                  
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31    1   19                                                       
CONECT   32   10   20                                                       
CONECT   33   11   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₁₂O₁₂

Average Mass

456.315

Monoisotopic Mass

456.032875826

IUPAC Name

6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-1H,1'H-[7,7'-biisochromene]-3-carboxylic acid

Traditional Name

6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-[7,7'-biisochromene]-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC2=CC(O)=C(C(O)=C2C(=O)O1)C1=C(O)C=C2C=C(OC(=O)C2=C1O)C(O)=O

InChI Identifier

InChI=1S/C21H12O12/c1-31-19(28)11-5-7-3-9(23)15(17(25)13(7)21(30)33-11)14-8(22)2-6-4-10(18(26)27)32-20(29)12(6)16(14)24/h2-5,22-25H,1H3,(H,26,27)

InChI Key

CMWOSNSYDRYJOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
2-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.62	ALOGPS
logP	3.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.22	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.35 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

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	178.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	29.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	379.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	327.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	510.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	259.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1028.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	855.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	733.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	161.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	334.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	151.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	77.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	426.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	685.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	65.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	303.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1796.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	727.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_1	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1005.97
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_2	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2093.61
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_3	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1385.98
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_4	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2351.05
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_5	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2646.08
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_6	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2219.24
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_7	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1007.63
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_8	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2084.69
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_9	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1830.67
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_10	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2381.82
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_11	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2813.88
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_12	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1732.95
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_13	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2547.86
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_14	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1892.61
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_15	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1145.79
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_16	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2672.04
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_17	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1562.09
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_18	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1920.54
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_19	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1658.07
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_20	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1676.24
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_21	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	4008.09
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_22	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1734.71
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_23	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1540.56
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_24	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2214.36
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_25	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	1858.11
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_26	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard non polar	2025-10-23	2100.3
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_27	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	2369.07
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_28	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1247.72
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_29	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1034.34
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_30	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1494.03
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_31	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard non polar	2025-10-23	1613.54
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_1	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	2001.55
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_2	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	811.799
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_3	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	2863.19
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_4	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	1974.93
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_5	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	1934.34
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_6	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	1510.67
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_7	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	2108.61
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_8	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	2172.65
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_9	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2303.86
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_10	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2217.31
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_11	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1862.42
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_12	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1722.59
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_13	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	2149.54
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_14	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	1284.35
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_15	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	2266.6
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_16	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O)=C2C(=O)O1	standard polar	2025-10-23	2043.33
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_17	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	1379.77
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_18	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1347.61
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_19	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	2589.01
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_20	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2044.97
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_21	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1835.0
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_22	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2222.56
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_23	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1791.73
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_24	COC(=O)C1=CC2=CC(O)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1931.39
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_25	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	1584.76
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_26	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O)=C2C(=O)O1	standard polar	2025-10-23	1330.29
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_27	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	3080.26
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_28	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2390.28
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_29	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	2578.31
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_30	COC(=O)C1=CC2=CC(O)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	1724.55
Gas Chromatography	6,6â€²,9â€²-trinor-bipenicilisorin_TMS_31	COC(=O)C1=CC2=CC(O[Si](C)(C)C)=C(C3=C(O[Si](C)(C)C)C=C4C=C(C(=O)O[Si](C)(C)C)OC(=O)C4=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	standard polar	2025-10-23	994.136

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

146683955

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 6,6â€²,9â€²-trinor-bipenicilisorin (MMDBc0027453)

MOL for #<Metabolite:0x00007f8ab5fedef8>

3D MOL for #<Metabolite:0x00007f8ab5fedef8>

3D SDF for #<Metabolite:0x00007f8ab5fedef8>

3D-SDF for #<Metabolite:0x00007f8ab5fedef8>

PDB for #<Metabolite:0x00007f8ab5fedef8>

3D PDB for #<Metabolite:0x00007f8ab5fedef8>

SMILES for #<Metabolite:0x00007f8ab5fedef8>

INCHI for #<Metabolite:0x00007f8ab5fedef8>

Structure for #<Metabolite:0x00007f8ab5fedef8>

3D Structure for #<Metabolite:0x00007f8ab5fedef8>