MiMeDB: Showing metabocard for Fumigaclavine C (MMDBc0018357)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:34:13 UTC

Update Date

2022-08-31 06:43:45 UTC

Metabolite ID

MMDBc0018357

Metabolite Identification

Common Name

Fumigaclavine C

Description

Fumigaclavine C belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines. Both 8α and 8β diastereomers (epimers) were named fumigaclavine C in scientific literature. Fumigaclavine C is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110342D          

 31 34  0  0  1  0            999 V2000
   -0.9660   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 13  2  1  1  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 21 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 20 30  1  6  0  0  0
 21 31  1  6  0  0  0
M  END


  Mrv1652305152110342D          

 31 34  0  0  1  0            999 V2000
   -0.9660   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 13  2  1  1  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 21 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 20 30  1  6  0  0  0
 21 31  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018357

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CN(C)[C@]2([H])CC3=C(NC4=CC=CC(=C34)[C@@]2([H])[C@@]1([H])OC(C)=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1

> <INCHI_KEY>
OSICWVVWEXKSBD-LFAYTRTRSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.505

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.062325458820766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,7R)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.845861202333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.445370057063926

> <JCHEM_PKA_STRONGEST_BASIC>
8.390647861190763

> <JCHEM_POLAR_SURFACE_AREA>
45.33

> <JCHEM_REFRACTIVITY>
109.04650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,7R)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

> <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      -1.803  -3.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.644  -2.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.286  -1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.297  -3.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.179  -1.941   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       7.454   3.080   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.842   3.079   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.891   3.644   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   25                                                            
CONECT    7    1   23                                                       
CONECT    8    9   10                                                       
CONECT    9    8   15                                                       
CONECT   10    8   17                                                       
CONECT   11   16   18                                                       
CONECT   12   13   25                                                       
CONECT   13    2   12   21   28                                             
CONECT   14    3   26   27                                                  
CONECT   15    9   19   20                                                  
CONECT   16   11   19   22                                                  
CONECT   17   10   19   24                                                  
CONECT   18   11   20   25   29                                             
CONECT   19   15   16   17                                                  
CONECT   20   15   18   21   30                                             
CONECT   21   13   20   27   31                                             
CONECT   22   16   23   24                                                  
CONECT   23    4    5    7   22                                             
CONECT   24   17   22                                                       
CONECT   25    6   12   18                                                  
CONECT   26   14                                                            
CONECT   27   14   21                                                       
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₃₀N₂O₂

Average Mass

366.505

Monoisotopic Mass

366.230728214

IUPAC Name

(2R,3S,4S,7R)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

Traditional Name

(2R,3S,4S,7R)-4,6-dimethyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CN(C)[C@]2([H])CC3=C(NC4=CC=CC(=C34)[C@@]2([H])[C@@]1([H])OC(C)=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1

InChI Key

OSICWVVWEXKSBD-LFAYTRTRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Clavines and derivatives

Direct Parent

Clavines and derivatives

Alternative Parents

Substituents

Clavine skeleton
Indoloquinoline
Benzoquinoline
Pyrroloquinoline
3-alkylindole
Quinoline
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Piperidine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:64673 )
ergot alkaloid (CHEBI:64673 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.31	ALOGPS
logP	3.85	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.05 m³·mol⁻¹	ChemAxon
Polarizability	42.06 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_1_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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

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

Metabolic Reactions

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	2	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

28184662

KEGG Compound ID

Not Available

BioCyc ID

CPD-12338

BiGG ID

Not Available

Wikipedia Link

Fumigaclavine C

METLIN ID

Not Available

PubChem Compound

57339223

PDB ID

Not Available

ChEBI ID

64673

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fumigaclavine C (MMDBc0018357)

MOL for #<Metabolite:0x00007fecfc9b3638>

3D MOL for #<Metabolite:0x00007fecfc9b3638>

3D SDF for #<Metabolite:0x00007fecfc9b3638>

3D-SDF for #<Metabolite:0x00007fecfc9b3638>

PDB for #<Metabolite:0x00007fecfc9b3638>

3D PDB for #<Metabolite:0x00007fecfc9b3638>

SMILES for #<Metabolite:0x00007fecfc9b3638>

INCHI for #<Metabolite:0x00007fecfc9b3638>

Structure for #<Metabolite:0x00007fecfc9b3638>

3D Structure for #<Metabolite:0x00007fecfc9b3638>