NP-MRD: Showing NP-Card for Agroclavine (NP0050826)

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Record Information

Version

2.0

Created at

2022-04-27 22:10:14 UTC

Updated at

2022-04-27 22:10:14 UTC

NP-MRD ID

NP0050826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agroclavine

Description

Agroclavine 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. Agroclavine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Agroclavine is found in Agropyrum ciliare, Agropyrum semicostatum, Argyreia nervosa , Bakabsua obtecta B249, Balansia epichloe, Balansia strangulans, Claviceps paspali, Claviceps purpurea , Cuscuta spp., Epichloe festucae Fl1, Epichloe inebrians e818, Ipomoea capillacea, Ipomoea corymbosa, Ipomoea hederacea, Ipomoea spp., Neotyphodium gansuense, Penicillium dierckxii, Pennisetum typhoideum , Periglandula ipomoeae lasaF13 and Rivea spp.. Agroclavine was first documented in 2018 (PMID: 29235356). Based on a literature review a small amount of articles have been published on agroclavine (PMID: 34902590) (PMID: 34680698) (PMID: 32072845).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -3.6052    1.8236   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.9483   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    1.4697   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.6498    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0918    1.0233    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    2.3208   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    2.5726   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    1.5729   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    0.2551   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -0.9179   -0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.8443    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.2564    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    0.0632    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -1.7171    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.7839    0.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8301   -1.1410    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.5530    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.4716   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    1.5355   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    2.8886   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.6137   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.5465   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.6761    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    3.0666   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    3.6083   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    1.8043   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.0561   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -2.9008    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -2.7054    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.8042    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.8522   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -3.1349   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.9052    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -2.7507    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.9973   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -0.6470    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4 15  1  0
 15 14  1  0
 14 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 13  2  0
 15 16  1  0
 13 12  1  0
  5  4  1  0
 13  9  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  1
 15 31  1  6
 14 29  1  0
 14 30  1  0
 11 28  1  0
 10 27  1  0
  8 26  1  0
  7 25  1  0
  6 24  1  0
M  END


  Mrv1652304282200102D          

 18 21  0  0  1  0            999 V2000
    0.3509    1.0799    0.0000 C   0  0  0  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
    1.7486    1.3770    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
    0.7925    2.4389    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
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  1  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
    1.1355    0.0000    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
    3.2789   -0.4125    0.0000 N   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  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
    4.7079    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  3  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
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC(C)=C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1

> <INCHI_KEY>
XJOOMMHNYOJWCZ-UKRRQHHQSA-N

> <FORMULA>
C16H18N2

> <MOLECULAR_WEIGHT>
238.334

> <EXACT_MASS>
238.146998588

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.134097206342734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),3,9,12,14-pentaene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.775077040666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.04669835575154

> <JCHEM_PKA_STRONGEST_BASIC>
8.403408694833802

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
76.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),3,9,12,14-pentaene

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    1                                                       
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    7                                                       
CONECT   17   15                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

View in JSmol

Synonyms

Value	Source
(-)-Agroclavine	ChEBI
(5R,10R)-Agroclavine	ChEBI
(6AR,10ar)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-FG]quinoline	ChEBI
8,9-Didehydro-6,8-dimethylergoline	ChEBI
Agroclavine-1	MeSH

Chemical Formula

C₁₆H₁₈N₂

Average Mass

238.3340 Da

Monoisotopic Mass

238.14700 Da

IUPAC Name

(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),3,9,12,14-pentaene

Traditional Name

(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),3,9,12,14-pentaene

CAS Registry Number

Not Available

SMILES

CN1CC(C)=C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13

InChI Identifier

InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1

InChI Key

XJOOMMHNYOJWCZ-UKRRQHHQSA-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
Agropyrum ciliare	-	KNApSAcK
Agropyrum semicostatum	-	KNApSAcK
Argyreia nervosa	Plant	KNApSAcK
Bakabsua obtecta B249	-	KNApSAcK
Balansia epichloe	LOTUS Database	35616633
Balansia strangulans	LOTUS Database	35616633
Claviceps paspali	Fungi	KNApSAcK
Claviceps purpurea	Fungi	KNApSAcK
Cuscuta spp.	Plant	KNApSAcK
Epichloe festucae Fl1	Fungi	KNApSAcK
Epichloe inebrians e818	Fungi	KNApSAcK
Ipomoea capillacea	LOTUS Database	35616633
Ipomoea corymbosa	Plant	KNApSAcK
Ipomoea hederacea	LOTUS Database	35616633
Ipomoea spp.	Plant	KNApSAcK
Neotyphodium gansuense	-	KNApSAcK
Penicillium dierckxii	LOTUS Database	35616633
Pennisetum americanum	Plant	KNApSAcK
Periglandula ipomoeae lasaF13	-	KNApSAcK
Rivea spp.	Plant	KNApSAcK

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
Benzoquinoline
Pyrroloquinoline
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ergot alkaloid (CHEBI:2519 )
Indole alkaloids (C09023 )

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	2.84	ALOGPS
logP	2.78	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	17.05	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	19.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.01 m³·mol⁻¹	ChemAxon
Polarizability	28.13 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Agroclavine

METLIN ID

Not Available

PubChem Compound

73484

PDB ID

Not Available

ChEBI ID

2519

Good Scents ID

Not Available

References

General References

Chaudhuri S, Bhunia S, Roy A, Das MK, Bisai A: Biomimetic Total Syntheses of Clavine Alkaloids. Org Lett. 2018 Jan 5;20(1):288-291. doi: 10.1021/acs.orglett.7b03683. Epub 2017 Dec 13. [PubMed:29235356 ]
Yao Y, Wang W, Shi W, Yan R, Zhang J, Wei G, Liu L, Che Y, An C, Gao SS: Overproduction of medicinal ergot alkaloids based on a fungal platform. Metab Eng. 2022 Jan;69:198-208. doi: 10.1016/j.ymben.2021.12.002. Epub 2021 Dec 10. [PubMed:34902590 ]
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 ]
Vorobyov V, Medvinskaya N, Deev A, Sengpiel F, Bobkova N, Lunin S: Spatial memory deficits initiated by agroclavine injection or olfactory bulbectomy in rats are characterized by different levels of long-term potentiation expression in the hippocampus. Int J Neurosci. 2020 Dec;130(12):1225-1229. doi: 10.1080/00207454.2020.1732963. Epub 2020 Feb 28. [PubMed:32072845 ]

Showing NP-Card for Agroclavine (NP0050826)

MOL for NP0050826 (Agroclavine)

3D MOL for NP0050826 (Agroclavine)

3D SDF for NP0050826 (Agroclavine)

3D-SDF for NP0050826 (Agroclavine)

PDB for NP0050826 (Agroclavine)

3D PDB for NP0050826 (Agroclavine)

SMILES for NP0050826 (Agroclavine)

INCHI for NP0050826 (Agroclavine)

Structure for NP0050826 (Agroclavine)

3D Structure for NP0050826 (Agroclavine)