MiMeDB: Showing metabocard for 9-deacetylfumigaclavine C (MMDBc0016304)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:58:41 UTC

Update Date

2025-10-07 16:06:32 UTC

Metabolite ID

MMDBc0016304

Metabolite Identification

Common Name

9-deacetylfumigaclavine C

Description

9-deacetylfumigaclavine C is a secondary metabolite belonging to the class of alkaloids. It is structurally characterized by the presence of a fumigaclavine backbone, which is a complex polycyclic structure featuring multiple rings and nitrogen atoms. This compound was isolated from the culture of Aspergillus fumigatus, a well-known fungus that produces various bioactive metabolites (PMID:19256529 ). In terms of biochemical pathways, 9-deacetylfumigaclavine C is involved in the biosynthesis of other fumigaclavine derivatives and may play a role in the organism's secondary metabolism. Alkaloids like 9-deacetylfumigaclavine C are often implicated in various biological activities, including potential antimicrobial and cytotoxic effects, although specific biological significance is not the focus here. The unique structural features of 9-deacetylfumigaclavine C contribute to its chemical reactivity and potential interactions within biological systems, making it a compound of interest in both natural product chemistry and pharmacology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108582D          

 28 31  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
    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
    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
    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
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  2  1  1  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  1  0  0  0
 12 25  1  6  0  0  0
 16 26  1  1  0  0  0
 18 27  1  6  0  0  0
 19 28  1  6  0  0  0
M  END


  Mrv1652305152108582D          

 28 31  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
    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
    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
    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
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  2  1  1  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  1  0  0  0
 12 25  1  6  0  0  0
 16 26  1  1  0  0  0
 18 27  1  6  0  0  0
 19 28  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016304

> <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])O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O/c1-6-21(3,4)20-14-10-16-18(19(24)12(2)11-23(16)5)13-8-7-9-15(22-20)17(13)14/h6-9,12,16,18-19,22,24H,1,10-11H2,2-5H3/t12-,16+,18+,19-/m0/s1

> <INCHI_KEY>
VCXCXXJJHZVDSD-GJGHSUIPSA-N

> <FORMULA>
C21H28N2O

> <MOLECULAR_WEIGHT>
324.468

> <EXACT_MASS>
324.22016353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45043647505926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-ol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.404735792

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.752299068546176

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.473199217888798

> <JCHEM_PKA_STRONGEST_BASIC>
8.246338699384886

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
99.89500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-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-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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       1.644  -2.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.286  -1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.297  -3.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.179  -1.941   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       7.454   3.080   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.842   3.079   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.891   3.644   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5   23                                                            
CONECT    6    1   21                                                       
CONECT    7    8    9                                                       
CONECT    8    7   13                                                       
CONECT    9    7   15                                                       
CONECT   10   14   16                                                       
CONECT   11   12   23                                                       
CONECT   12    2   11   19   25                                             
CONECT   13    8   17   18                                                  
CONECT   14   10   17   20                                                  
CONECT   15    9   17   22                                                  
CONECT   16   10   18   23   26                                             
CONECT   17   13   14   15                                                  
CONECT   18   13   16   19   27                                             
CONECT   19   12   18   24   28                                             
CONECT   20   14   21   22                                                  
CONECT   21    3    4    6   20                                             
CONECT   22   15   20                                                       
CONECT   23    5   11   16                                                  
CONECT   24   19                                                            
CONECT   25   12                                                            
CONECT   26   16                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₈N₂O

Average Mass

324.468

Monoisotopic Mass

324.22016353

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-ol

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-ol

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])O)C(C)(C)C=C

InChI Identifier

InChI=1S/C21H28N2O/c1-6-21(3,4)20-14-10-16-18(19(24)12(2)11-23(16)5)13-8-7-9-15(22-20)17(13)14/h6-9,12,16,18-19,22,24H,1,10-11H2,2-5H3/t12-,16+,18+,19-/m0/s1

InChI Key

VCXCXXJJHZVDSD-GJGHSUIPSA-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
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Benzenoid
Piperidine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Organoheterocyclic compound
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen 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	0.028 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	8.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.9 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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_2_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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

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

C00047371

Chemspider ID

24629019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42640472

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 9-deacetylfumigaclavine C (MMDBc0016304)

MOL for #<Metabolite:0x00007f8dc234b780>

3D MOL for #<Metabolite:0x00007f8dc234b780>

3D SDF for #<Metabolite:0x00007f8dc234b780>

3D-SDF for #<Metabolite:0x00007f8dc234b780>

PDB for #<Metabolite:0x00007f8dc234b780>

3D PDB for #<Metabolite:0x00007f8dc234b780>

SMILES for #<Metabolite:0x00007f8dc234b780>

INCHI for #<Metabolite:0x00007f8dc234b780>

Structure for #<Metabolite:0x00007f8dc234b780>

3D Structure for #<Metabolite:0x00007f8dc234b780>