MiMeDB: Showing metabocard for Farnesylhydroquinone (MMDBc0013973)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:08:30 UTC

Update Date

2025-10-07 16:06:13 UTC

Metabolite ID

MMDBc0013973

Metabolite Identification

Common Name

Farnesylhydroquinone

Description

Farnesylhydroquinone is a member of the phenolic chemical class and is recognized as a significant metabolite in biomedical literature. This compound has been isolated from various natural sources, including the mycelium of a marine-derived fungus of the genus Penicillium (PMID:11885697 ). Additionally, novel glycosides of farnesylhydroquinone, referred to as Euplexides A-E, have been identified from the gorgonian Euplexaura anastomosans (PMID:11674274 ). These glycosides represent a unique subclass within the moritoside category, showcasing the structural diversity of farnesylhydroquinone derivatives. Further research has revealed that the phenolic constituents of certain marine organisms include a complex mixture of methoxylated flavones and various derivatives of farnesylhydroquinone, highlighting its potential biological significance (PMID:17345268 ). The synthesis of farnesylhydroquinone and related compounds has also been explored, indicating its relevance in chemical research and potential applications in pharmacology (PMID:24689200 ). Overall, farnesylhydroquinone's diverse structural forms and its occurrence in marine fungi and gorgonians underscore its importance in both chemistry and biology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107082D          

 26 26  0  0  0  0            999 V2000
    5.0013   -7.8375    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   -5.3625    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
    0.7145    2.0625    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -2.8875    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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    1.2375    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
    0.0000    0.8250    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
   -0.7145    1.2375    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
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
M  END


  Mrv1652305152107082D          

 26 26  0  0  0  0            999 V2000
    5.0013   -7.8375    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   -5.3625    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
    0.7145    2.0625    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -2.8875    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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    1.2375    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
    0.0000    0.8250    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
   -0.7145    1.2375    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
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013973

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC1=C(O)C=C(C)C(O)=C1)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)19(5)14-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

> <INCHI_KEY>
WMICYZWXGIMHIB-VZRGJMDUSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38723796612106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.927532111333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.678620955124735

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75009705635501

> <JCHEM_PKA_STRONGEST_BASIC>
-5.881343456507417

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.90899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol

> <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       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.668  -6.930   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   16                                                       
CONECT    9    6   17                                                       
CONECT   10    7   17   25                                                  
CONECT   11    7   18                                                       
CONECT   12   13   18   26                                                  
CONECT   13   12   20                                                       
CONECT   14   19   22                                                       
CONECT   15   20   21                                                       
CONECT   16    1    2    8                                                  
CONECT   17    3    9   10                                                  
CONECT   18    4   11   12                                                  
CONECT   19    5   14   21                                                  
CONECT   20   13   15   22                                                  
CONECT   21   15   19   23                                                  
CONECT   22   14   20   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₃₂O₂

Average Mass

328.496

Monoisotopic Mass

328.24023027

IUPAC Name

2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol

Traditional Name

2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC1=C(O)C=C(C)C(O)=C1)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)19(5)14-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

InChI Key

WMICYZWXGIMHIB-VZRGJMDUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Prenylbenzoquinol
O-cresol
M-cresol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
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	0.0026 g/L	ALOGPS
logP	6.7	ALOGPS
logP	6.93	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	40.39 Å³	ChemAxon
Number of Rings	1	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	231.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	30.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	816.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	842.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	934.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	546.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3280.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	76.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	311.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	761.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	386.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	284.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	256.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	8.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	264.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	199.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	489.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1365.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1899.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Farnesylhydroquinone_TMS_1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O)=C(C)C=C1O[Si](C)(C)C	standard non polar	2025-10-23	2052.5
Gas Chromatography	Farnesylhydroquinone_TMS_2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O[Si](C)(C)C)=C(C)C=C1O	standard non polar	2025-10-23	1897.61
Gas Chromatography	Farnesylhydroquinone_TMS_3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O[Si](C)(C)C)=C(C)C=C1O[Si](C)(C)C	standard non polar	2025-10-23	1314.22
Gas Chromatography	Farnesylhydroquinone_TMS_1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O)=C(C)C=C1O[Si](C)(C)C	standard polar	2025-10-23	1554.89
Gas Chromatography	Farnesylhydroquinone_TMS_2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O[Si](C)(C)C)=C(C)C=C1O	standard polar	2025-10-23	2132.17
Gas Chromatography	Farnesylhydroquinone_TMS_3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CC(O[Si](C)(C)C)=C(C)C=C1O[Si](C)(C)C	standard polar	2025-10-23	1097.52

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

8512102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10336643

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 Farnesylhydroquinone (MMDBc0013973)

MOL for #<Metabolite:0x00007fc954eabee0>

3D MOL for #<Metabolite:0x00007fc954eabee0>

3D SDF for #<Metabolite:0x00007fc954eabee0>

3D-SDF for #<Metabolite:0x00007fc954eabee0>

PDB for #<Metabolite:0x00007fc954eabee0>

3D PDB for #<Metabolite:0x00007fc954eabee0>

SMILES for #<Metabolite:0x00007fc954eabee0>

INCHI for #<Metabolite:0x00007fc954eabee0>

Structure for #<Metabolite:0x00007fc954eabee0>

3D Structure for #<Metabolite:0x00007fc954eabee0>