NP-MRD: Showing NP-Card for Ergosine (NP0050865)

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Record Information

Version

2.0

Created at

2022-04-27 22:17:39 UTC

Updated at

2022-04-27 22:17:39 UTC

NP-MRD ID

NP0050865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ergosine

Description

Ergosine, also known as alpha-ergosine, belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. Ergosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Ergosine is found in Claviceps grohii, Claviceps purpurea , Epichloe typhina, Festuca rubra, Ipomoea argyrophylla, Ipomoea muricata, Ipomoea violacea, Neotyphodium sp. and Scolochloa festucacea. Ergosine was first documented in 2021 (PMID: 34680698). Based on a literature review a small amount of articles have been published on ergosine (PMID: 35388236) (PMID: 34679017) (PMID: 34437402) (PMID: 34207051).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282200172D          

 40 46  0  0  1  0            999 V2000
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    1.1355   -0.0000    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
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  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
   -0.1340    0.4125    0.0000 N   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
    5.4139   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 17 39  1  6  0  0  0
  2 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]2(O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

> <INCHI_KEY>
NESVMZOPWPCFAU-ZPRCMDFASA-N

> <FORMULA>
C30H37N5O5

> <MOLECULAR_WEIGHT>
547.656

> <EXACT_MASS>
547.279469311

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41506933509892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.1956139366040937

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.680851666756428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.696014409814143

> <JCHEM_PKA_STRONGEST_BASIC>
7.780494030978259

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
149.22239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      15.143  -2.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.817  -1.565   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.833  -0.025   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.175   0.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.500  -0.053   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.842   0.703   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      16.484  -1.593   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.618  -2.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.977  -4.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.447  -3.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.191   2.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.533   3.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.549   4.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.858   2.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.374   0.466   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.913   1.936   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.347  -2.025   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.122   0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.106  -1.512   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.640  -3.095   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3   18   40                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   39                                             
CONECT   18   17    2                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   30                                                       
CONECT   39   17                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Value	Source
(5'alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione	ChEBI
(5'alpha)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman	ChEBI
(5'a)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione	Generator
(5'Α)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione	Generator
(5'a)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman	Generator
(5'Α)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman	Generator
12'-Hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione	MeSH
alpha-Ergosine	MeSH
beta-Ergosine	MeSH
Ergosine monomesylate, (5'alpha)-isomer	MeSH
Ergosine monomesylate, (5'alpha,8alpha)-isomer	MeSH
Ergosine, (5'alpha,8alpha)-isomer	MeSH
Ergosinine	MeSH

Chemical Formula

C₃₀H₃₇N₅O₅

Average Mass

547.6560 Da

Monoisotopic Mass

547.27947 Da

IUPAC Name

(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]2(O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

InChI Key

NESVMZOPWPCFAU-ZPRCMDFASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Claviceps grohii	Fungi	KNApSAcK
Claviceps purpurea	Fungi	KNApSAcK
Epichloe typhina	LOTUS Database	35616633
Festuca rubra	LOTUS Database	35616633
Ipomoea argyrophylla	Plant	KNApSAcK
Ipomoea muricata	LOTUS Database	35616633
Ipomoea violacea	LOTUS Database	35616633
Neotyphodium sp.	-	KNApSAcK
Scolochloa festucacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergamides

Alternative Parents

Substituents

Lysergic acid amide
Indoloquinoline
Benzoquinoline
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Alpha-amino acid or derivatives
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Oxazolidinone
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Oxazolidine
Pyrrole
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Orthocarboxylic acid derivative
Amino acid or derivatives
Lactam
Carboxamide group
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Alkanolamine
Carboxylic acid derivative
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ergot alkaloid (CHEBI:4823 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.69	ALOGPS
logP	2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.22 m³·mol⁻¹	ChemAxon
Polarizability	59.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001723

Chemspider ID

94851

KEGG Compound ID

C09167

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ergosine

METLIN ID

Not Available

PubChem Compound

105137

PDB ID

Not Available

ChEBI ID

4823

Good Scents ID

Not Available

References

General References

Chen XD, Kaur N, Horton DR, Cooper WR, Qureshi JA, Stelinski LL: Crude Extracts and Alkaloids Derived from Ipomoea-Periglandula Symbiotic Association Cause Mortality of Asian Citrus Psyllid Diaphorina citri Kuwayama (Hemiptera: Psyllidae). Insects. 2021 Oct 12;12(10). pii: insects12100929. doi: 10.3390/insects12100929. [PubMed:34680698 ]
Almousa A, Yonpiam R, Blakley B, Al-Dissi AN: Prolonged absorption and susceptibility to enterohepatic circulation after oral administration of ergot alkaloids in ewes. Can J Vet Res. 2022 Apr;86(2):108-112. [PubMed:35388236 ]
Poapolathep S, Klangkaew N, Zhang Z, Giorgi M, Logrieco AF, Poapolathep A: Simultaneous Determination of Ergot Alkaloids in Swine and Dairy Feeds Using Ultra High-Performance Liquid Chromatography-Tandem Mass Spectrometry. Toxins (Basel). 2021 Oct 13;13(10). pii: toxins13100724. doi: 10.3390/toxins13100724. [PubMed:34679017 ]
Huybrechts B, Malysheva SV, Masquelier J: A Targeted UHPLC-MS/MS Method Validated for the Quantification of Ergot Alkaloids in Cereal-Based Baby Food from the Belgian Market. Toxins (Basel). 2021 Jul 29;13(8). pii: toxins13080531. doi: 10.3390/toxins13080531. [PubMed:34437402 ]
Carbonell-Rozas L, Gamiz-Gracia L, Lara FJ, Garcia-Campana AM: Determination of the Main Ergot Alkaloids and Their Epimers in Oat-Based Functional Foods by Ultra-High Performance Liquid Chromatography Tandem Mass Spectrometry. Molecules. 2021 Jun 18;26(12). pii: molecules26123717. doi: 10.3390/molecules26123717. [PubMed:34207051 ]

Showing NP-Card for Ergosine (NP0050865)

MOL for NP0050865 (Ergosine)

3D MOL for NP0050865 (Ergosine)

3D SDF for NP0050865 (Ergosine)

3D-SDF for NP0050865 (Ergosine)

PDB for NP0050865 (Ergosine)

3D PDB for NP0050865 (Ergosine)

SMILES for NP0050865 (Ergosine)

INCHI for NP0050865 (Ergosine)

Structure for NP0050865 (Ergosine)

3D Structure for NP0050865 (Ergosine)